447261
  -OEChem-10051720003D

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M  END
> <DATABASE_ID>
DB02694

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GDPVENOGSVMRJL-FSRKKXLISA-N/SDF?record_type=3d

> <SMILES>
[H][C@](O)(C(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O)C(C)(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N5O10P/c1-16(2,4-22)11(25)15(26)31-32(27,28)29-3-7-9(23)10(24)14(30-7)21-6-20-8-12(17)18-5-19-13(8)21/h5-7,9-11,14,22-25H,3-4H2,1-2H3,(H,27,28)(H2,17,18,19)/t7-,9-,10-,11+,14-/m1/s1

> <INCHI_KEY>
GDPVENOGSVMRJL-FSRKKXLISA-N

> <FORMULA>
C16H24N5O10P

> <MOLECULAR_WEIGHT>
477.363

> <EXACT_MASS>
477.126078525

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9917793806613431

> <JCHEM_AVERAGE_POLARIZABILITY>
42.73079882694509

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-5.040300597822005

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.01404232017593

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.771245554694844

> <JCHEM_PKA_STRONGEST_BASIC>
3.939054053388276

> <JCHEM_POLAR_SURFACE_AREA>
232.59999999999994

> <JCHEM_REFRACTIVITY>
104.58449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$