Showing metabocard for 6-O-adenylylstreptidine (MMDBc0055606)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:00:08 UTC
Update Date2022-08-12 20:09:25 UTC
Metabolite IDMMDBc0055606
Metabolite Identification
Common Name6-O-adenylylstreptidine
Description9-[(2R,3R,4S,5R)-5-{[({[(1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl]oxy}(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-9H-purin-6-aminium belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached. Based on a literature review very few articles have been published on 9-[(2R,3R,4S,5R)-5-{[({[(1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl]oxy}(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-9H-purin-6-aminium.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb5893c908>


  Mrv1652306172222002D          

 50 53  0  0  1  0            999 V2000
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9179   -1.1216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0779   -2.2776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8316   -1.9421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2504   -0.6367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4967   -0.9722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4105   -1.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7578    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380   -3.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.5114    0.3700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0903    0.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518   -4.2542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5706   -2.9487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6715   -0.7860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917   -3.0981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4991   -2.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367    0.1838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293   -0.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -2.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -1.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894   -1.6433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.8239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5853   -1.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7454   -2.7626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -1.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -1.4572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5830   -0.1517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7431   -1.3078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    0.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243   -2.6132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    0.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14  7  2  0  0  0  0
 15  7  1  0  0  0  0
 16 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20 17  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  2  0  0  0  0
 23 18  1  0  0  0  0
 24  2  2  0  0  0  0
 24 14  1  0  0  0  0
 25  2  1  0  0  0  0
 25 15  2  0  0  0  0
 26  3  2  0  0  0  0
 26  7  1  0  0  0  0
  5 27  1  6  0  0  0
 27 17  1  0  0  0  0
  6 28  1  6  0  0  0
 28 18  1  0  0  0  0
 29  3  1  0  0  0  0
 29 15  1  0  0  0  0
 16 29  1  1  0  0  0
  8 30  1  6  0  0  0
  9 31  1  6  0  0  0
 10 32  1  1  0  0  0
 11 33  1  6  0  0  0
 12 34  1  6  0  0  0
 37  1  1  0  0  0  0
 38  4  1  0  0  0  0
 38 16  1  0  0  0  0
 13 39  1  1  0  0  0
 40 35  1  0  0  0  0
 40 36  2  0  0  0  0
 40 37  1  0  0  0  0
 40 39  1  0  0  0  0
  4 41  1  6  0  0  0
  5 42  1  1  0  0  0
  6 43  1  1  0  0  0
  8 44  1  1  0  0  0
  9 45  1  6  0  0  0
 10 46  1  6  0  0  0
 11 47  1  1  0  0  0
 12 48  1  1  0  0  0
 13 49  1  6  0  0  0
 16 50  1  6  0  0  0
M  CHG  1  19   1
M  END
Download

3D MOL for #<Metabolite:0x00007fdb5893c908>

Download
3D SDF for #<Metabolite:0x00007fdb5893c908>

  Mrv1652306172222002D          

 50 53  0  0  1  0            999 V2000
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9179   -1.1216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0779   -2.2776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8316   -1.9421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2504   -0.6367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4967   -0.9722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4105   -1.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7578    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380   -3.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.5114    0.3700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0903    0.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518   -4.2542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5706   -2.9487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6715   -0.7860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917   -3.0981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4991   -2.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367    0.1838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293   -0.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -2.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -1.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894   -1.6433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.8239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5853   -1.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7454   -2.7626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -1.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -1.4572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5830   -0.1517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7431   -1.3078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    0.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243   -2.6132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    0.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14  7  2  0  0  0  0
 15  7  1  0  0  0  0
 16 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20 17  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  2  0  0  0  0
 23 18  1  0  0  0  0
 24  2  2  0  0  0  0
 24 14  1  0  0  0  0
 25  2  1  0  0  0  0
 25 15  2  0  0  0  0
 26  3  2  0  0  0  0
 26  7  1  0  0  0  0
  5 27  1  6  0  0  0
 27 17  1  0  0  0  0
  6 28  1  6  0  0  0
 28 18  1  0  0  0  0
 29  3  1  0  0  0  0
 29 15  1  0  0  0  0
 16 29  1  1  0  0  0
  8 30  1  6  0  0  0
  9 31  1  6  0  0  0
 10 32  1  1  0  0  0
 11 33  1  6  0  0  0
 12 34  1  6  0  0  0
 37  1  1  0  0  0  0
 38  4  1  0  0  0  0
 38 16  1  0  0  0  0
 13 39  1  1  0  0  0
 40 35  1  0  0  0  0
 40 36  2  0  0  0  0
 40 37  1  0  0  0  0
 40 39  1  0  0  0  0
  4 41  1  6  0  0  0
  5 42  1  1  0  0  0
  6 43  1  1  0  0  0
  8 44  1  1  0  0  0
  9 45  1  6  0  0  0
 10 46  1  6  0  0  0
 11 47  1  1  0  0  0
 12 48  1  1  0  0  0
 13 49  1  6  0  0  0
 16 50  1  6  0  0  0
M  CHG  1  19   1
M  END
> <DATABASE_ID>
MMDBc0055606

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(COP(O)(=O)O[C@]2([H])[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(NC(N)=N)[C@]([H])(O)[C@@]2([H])NC(N)=N)O[C@@]([H])(N2C=NC3=C([NH3+])N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30N11O10P/c19-14-7-15(25-2-24-14)29(3-26-7)16-12(34)8(30)4(38-16)1-37-40(35,36)39-13-6(28-18(22)23)9(31)5(27-17(20)21)10(32)11(13)33/h2-6,8-13,16,30-34H,1H2,(H,35,36)(H2,19,24,25)(H4,20,21,27)(H4,22,23,28)/p+1/t4-,5+,6-,8-,9+,10-,11+,12-,13+,16-/m1/s1

> <INCHI_KEY>
HNYZZTVCUNXAIP-BKCFTUSJSA-O

> <FORMULA>
C18H31N11O10P

> <MOLECULAR_WEIGHT>
592.486

> <EXACT_MASS>
592.19874966

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
54.32351156736644

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(2R,3R,4S,5R)-5-{[({[(1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl]oxy}(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-9H-purin-6-aminium

> <JCHEM_LOGP>
-6.670976270427285

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7868206090625502

> <JCHEM_PKA_STRONGEST_BASIC>
11.498961142133878

> <JCHEM_POLAR_SURFACE_AREA>
361.18000000000006

> <JCHEM_REFRACTIVITY>
161.0395000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
9-[(2R,3R,4S,5R)-5-[({[(1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl]oxy(hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-aminium

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb5893c908>
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PDB for #<Metabolite:0x00007fdb5893c908>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      -1.061  -2.789   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.185  -1.884   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.180  -2.094   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.612  -4.252   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.650  -2.359   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.019  -3.625   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.934  -1.188   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.527  -1.815   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.555  -1.114   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.366  -3.346   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.748   0.064   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.044  -6.410   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       4.924   5.923   0.000  0.00  0.00           N+1
HETATM   20  N   UNK     0     -12.155   0.691   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      -9.502   0.969   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      -5.883  -7.941   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      -4.798  -5.504   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       6.258   3.613   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0     -10.587  -1.467   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      -7.451  -5.783   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0       2.126  -3.824   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -10.265  -4.530   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -8.095   0.343   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -5.281  -0.910   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.095  -1.114   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.619  -1.822   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.808  -4.313   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.468  -2.162   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.185  -0.344   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.959  -3.973   0.000  0.00  0.00           O+0
HETATM   40  P   UNK     0      -3.714  -3.068   0.000  0.00  0.00           P+0
HETATM   41  H   UNK     0       0.426  -3.405   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0     -10.426  -2.999   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      -8.858  -5.157   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.171  -2.600   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      -7.773  -2.720   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.688  -0.283   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.120  -2.441   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.254   0.259   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.205  -4.878   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.561   1.221   0.000  0.00  0.00           H+0
CONECT    1    4   37                                                       
CONECT    2   24   25                                                       
CONECT    3   26   29                                                       
CONECT    4    1    8   38   41                                             
CONECT    5    9   10   27   42                                             
CONECT    6    9   13   28   43                                             
CONECT    7   14   15   26                                                  
CONECT    8    4   12   30   44                                             
CONECT    9    5    6   31   45                                             
CONECT   10    5   11   32   46                                             
CONECT   11   10   13   33   47                                             
CONECT   12    8   16   34   48                                             
CONECT   13    6   11   39   49                                             
CONECT   14    7   19   24                                                  
CONECT   15    7   25   29                                                  
CONECT   16   12   29   38   50                                             
CONECT   17   20   21   27                                                  
CONECT   18   22   23   28                                                  
CONECT   19   14                                                            
CONECT   20   17                                                            
CONECT   21   17                                                            
CONECT   22   18                                                            
CONECT   23   18                                                            
CONECT   24    2   14                                                       
CONECT   25    2   15                                                       
CONECT   26    3    7                                                       
CONECT   27    5   17                                                       
CONECT   28    6   18                                                       
CONECT   29    3   15   16                                                  
CONECT   30    8                                                            
CONECT   31    9                                                            
CONECT   32   10                                                            
CONECT   33   11                                                            
CONECT   34   12                                                            
CONECT   35   40                                                            
CONECT   36   40                                                            
CONECT   37    1   40                                                       
CONECT   38    4   16                                                       
CONECT   39   13   40                                                       
CONECT   40   35   36   37   39                                             
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   16                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

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3D PDB for #<Metabolite:0x00007fdb5893c908>
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SMILES for #<Metabolite:0x00007fdb5893c908>
[H][C@]1(COP(O)(=O)O[C@]2([H])[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(NC(N)=N)[C@]([H])(O)[C@@]2([H])NC(N)=N)O[C@@]([H])(N2C=NC3=C([NH3+])N=CN=C23)[C@]([H])(O)[C@]1([H])O
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INCHI for #<Metabolite:0x00007fdb5893c908>
InChI=1S/C18H30N11O10P/c19-14-7-15(25-2-24-14)29(3-26-7)16-12(34)8(30)4(38-16)1-37-40(35,36)39-13-6(28-18(22)23)9(31)5(27-17(20)21)10(32)11(13)33/h2-6,8-13,16,30-34H,1H2,(H,35,36)(H2,19,24,25)(H4,20,21,27)(H4,22,23,28)/p+1/t4-,5+,6-,8-,9+,10-,11+,12-,13+,16-/m1/s1
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SynonymsNot Available
Molecular FormulaC18H31N11O10P
Average Mass592.486
Monoisotopic Mass592.19874966
IUPAC Name9-[(2R,3R,4S,5R)-5-{[({[(1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl]oxy}(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-9H-purin-6-aminium
Traditional Name9-[(2R,3R,4S,5R)-5-[({[(1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl]oxy(hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-aminium
CAS Registry NumberNot Available
SMILES
[H][C@]1(COP(O)(=O)O[C@]2([H])[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(NC(N)=N)[C@]([H])(O)[C@@]2([H])NC(N)=N)O[C@@]([H])(N2C=NC3=C([NH3+])N=CN=C23)[C@]([H])(O)[C@]1([H])O
InChI Identifier
InChI=1S/C18H30N11O10P/c19-14-7-15(25-2-24-14)29(3-26-7)16-12(34)8(30)4(38-16)1-37-40(35,36)39-13-6(28-18(22)23)9(31)5(27-17(20)21)10(32)11(13)33/h2-6,8-13,16,30-34H,1H2,(H,35,36)(H2,19,24,25)(H4,20,21,27)(H4,22,23,28)/p+1/t4-,5+,6-,8-,9+,10-,11+,12-,13+,16-/m1/s1
InChI KeyHNYZZTVCUNXAIP-BKCFTUSJSA-O