Mrv0541 05041400362D          

 57 62  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
DB01690

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=NC4=C(N)N=CN=C34)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1

> <INCHI_KEY>
QCICUPZZLIQAPA-XPWFQUROSA-N

> <FORMULA>
C20H27N10O16P3

> <MOLECULAR_WEIGHT>
756.4071

> <EXACT_MASS>
756.081934402

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.9792533873275895

> <JCHEM_AVERAGE_POLARIZABILITY>
62.975043380128

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.26

> <JCHEM_LOGP>
-10.026853177378669

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.6533906933321054

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8885778264485291

> <JCHEM_PKA_STRONGEST_BASIC>
5.227963295509527

> <JCHEM_POLAR_SURFACE_AREA>
387.4400000000001

> <JCHEM_REFRACTIVITY>
155.23089999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01690

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00618

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bis(Adenosine)-5'-Triphosphate

$$$$