Mrv0541 05031423122D
37 39 0 0 1 0 999 V2000
-1.8505 -3.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1831 -3.2299 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3984 -3.4849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0865 -2.8174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3984 -2.1500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 -4.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9115 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4534 -0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7813 -4.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5988 -3.4955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6289 -4.8304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7565 -3.1968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7867 -4.5317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3572 -3.2599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0283 -4.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6042 -3.3793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1831 -2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4464 -3.6780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9391 -4.3492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1138 -4.1630 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.2716 -3.8642 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.6927 -4.0136 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.7831 -3.9515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7471 -4.2326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4610 -3.5525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4164 -2.0209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
4 2 1 0 0 0 0
5 4 1 0 0 0 0
6 3 2 0 0 0 0
7 3 1 0 0 0 0
8 5 1 0 0 0 0
11 9 2 0 0 0 0
12 3 1 0 0 0 0
12 10 2 0 0 0 0
13 6 1 0 0 0 0
13 9 1 0 0 0 0
14 7 2 0 0 0 0
14 9 1 0 0 0 0
15 6 1 0 0 0 0
8 15 1 1 0 0 0
15 10 1 0 0 0 0
4 16 1 6 0 0 0
5 17 1 6 0 0 0
18 7 1 0 0 0 0
19 10 1 0 0 0 0
27 1 1 0 0 0 0
28 2 1 0 0 0 0
28 8 1 0 0 0 0
31 20 1 0 0 0 0
31 21 1 0 0 0 0
31 22 2 0 0 0 0
31 29 1 0 0 0 0
32 23 1 0 0 0 0
32 24 2 0 0 0 0
32 27 1 0 0 0 0
32 30 1 0 0 0 0
33 25 1 0 0 0 0
33 26 2 0 0 0 0
33 29 1 0 0 0 0
33 30 1 0 0 0 0
2 34 1 6 0 0 0
4 35 1 1 0 0 0
5 36 1 1 0 0 0
8 37 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0054309
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@@]([H])(N2C(O)=NC3=C2NC(=N)N=C3O)[C@]([H])(O)[C@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O15P3/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(28-8)1-27-32(23,24)30-33(25,26)29-31(20,21)22/h2,4-5,8,16-17H,1H2,(H,12,19)(H,23,24)(H,25,26)(H2,20,21,22)(H3,11,13,14,18)/t2-,4-,5-,8-/m1/s1
> <INCHI_KEY>
JCHLKIQZUXYLPW-UMMCILCDSA-N
> <FORMULA>
C10H16N5O15P3
> <MOLECULAR_WEIGHT>
539.1798
> <EXACT_MASS>
538.985574403
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
41.122766774263695
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
({[({[(2R,3S,4R,5R)-5-(6,8-dihydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
> <ALOGPS_LOGP>
-0.70
> <JCHEM_LOGP>
-3.1297189574450477
> <ALOGPS_LOGS>
-1.81
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.530823027572775
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.89526359000708
> <JCHEM_PKA_STRONGEST_BASIC>
5.344922615969527
> <JCHEM_POLAR_SURFACE_AREA>
316.03000000000003
> <JCHEM_REFRACTIVITY>
109.27509999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.28e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
({[(2R,3S,4R,5R)-5-(6,8-dihydroxy-2-imino-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
$$$$