Mrv1909 02102020352D          

 25 26  0  0  0  0            999 V2000
    2.0341    0.6936    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630    0.6991    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3212    0.2784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469    1.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4494   -0.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188    1.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071    1.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791    0.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8727    1.4153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533   -0.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551    0.6968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071   -0.9817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551   -1.0103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216    0.2557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7361   -0.9817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1077    0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051    0.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927    0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1077   -0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071   -1.4932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1791   -0.7260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7361   -1.4932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3 17  1  0  0  0  0
  7 21  2  0  0  0  0
 11 16  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  2  0  0  0  0
 15 22  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04047

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=NC(=O)C2=NC(COP(O)(=O)OP(O)(O)=O)=CN=C2N1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1H,2H2,(H,17,18)(H2,14,15,16)(H3,8,9,11,12,13)

> <INCHI_KEY>
AMDUVUKDRBIVAH-UHFFFAOYSA-N

> <FORMULA>
C7H9N5O8P2

> <MOLECULAR_WEIGHT>
353.1226

> <EXACT_MASS>
352.992635313

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.430240023789317

> <JCHEM_AVERAGE_POLARIZABILITY>
26.774141901603045

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methoxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-1.9280685212667887

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.1978763655365965

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8146550227677052

> <JCHEM_PKA_STRONGEST_BASIC>
0.8438332634013725

> <JCHEM_POLAR_SURFACE_AREA>
206.55000000000004

> <JCHEM_REFRACTIVITY>
69.4225

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nadph

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04047

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01742

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-hydroxymethylpterin diphosphate

> <SYNONYMS>
2-Amino-4-hydroxy-6-hydroxymethylpteridine pyrophosphate

$$$$