Mrv1652306172222002D
32 33 0 0 1 0 999 V2000
-4.2868 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0013 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -3.7125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
3.2704 -1.5395 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
2.4454 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -1.5395 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8414 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.8250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -0.8250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.8250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
6 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 2 0 0 0 0
8 5 1 0 0 0 0
10 9 2 0 0 0 0
11 1 1 0 0 0 0
11 7 1 0 0 0 0
12 3 2 0 0 0 0
12 5 1 0 0 0 0
13 7 1 0 0 0 0
13 9 1 0 0 0 0
14 8 2 0 0 0 0
14 9 1 0 0 0 0
4 15 1 1 0 0 0
6 16 1 1 0 0 0
17 8 1 0 0 0 0
25 2 1 0 0 0 0
28 18 1 0 0 0 0
28 19 1 0 0 0 0
28 20 2 0 0 0 0
28 26 1 0 0 0 0
29 21 1 0 0 0 0
29 22 2 0 0 0 0
29 25 1 0 0 0 0
29 27 1 0 0 0 0
30 23 1 0 0 0 0
30 24 2 0 0 0 0
30 26 1 0 0 0 0
30 27 1 0 0 0 0
4 31 1 1 0 0 0
6 32 1 1 0 0 0
M CHG 4 17 -1 18 -1 19 -1 21 -1
M END
> <DATABASE_ID>
MMDBc0055628
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](O)(COP([O-])(=O)OP(O)(=O)OP([O-])([O-])=O)[C@@]([H])(O)C1=NC2=C(NC1)NC(=N)N=C2[O-]
> <INCHI_IDENTIFIER>
InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/p-4/t4-,6-/m0/s1
> <INCHI_KEY>
DGGUVLXVLHAAGT-NJGYIYPDSA-J
> <FORMULA>
C9H12N5O13P3
> <MOLECULAR_WEIGHT>
491.14
> <EXACT_MASS>
490.96664078
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
42
> <JCHEM_AVERAGE_POLARIZABILITY>
36.7086912417587
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
-4
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-[(1S,2S)-1,2-dihydroxy-3-{[hydroxy(phosphonooxy)phosphoryl phosphono]oxy}propyl]-2-imino-1,2,7,8-tetrahydropteridin-4-olate
> <JCHEM_LOGP>
-4.53963959465264
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.5862988273291303
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7936392027306307
> <JCHEM_PKA_STRONGEST_BASIC>
1.7516270264838703
> <JCHEM_POLAR_SURFACE_AREA>
304.46000000000004
> <JCHEM_REFRACTIVITY>
120.47539999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
6-[(1S,2S)-1,2-dihydroxy-3-{[hydroxy(phosphonooxy)phosphoryl phosphono]oxy}propyl]-2-imino-7,8-dihydro-1H-pteridin-4-olate
> <JCHEM_VEBER_RULE>
0
$$$$