Mrv0541 07171209582D          
 
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M  END
> <DATABASE_ID>
DB01992

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCS

> <INCHI_IDENTIFIER>
InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1

> <INCHI_KEY>
RGJOEKWQDUBAIZ-IBOSZNHHSA-N

> <FORMULA>
C21H36N7O16P3S

> <MOLECULAR_WEIGHT>
767.534

> <EXACT_MASS>
767.115208365

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.9560344732451553

> <JCHEM_AVERAGE_POLARIZABILITY>
66.0794773227341

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-5.906345024107867

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.9219272969273867

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8257565643203355

> <JCHEM_PKA_STRONGEST_BASIC>
4.88705067749789

> <JCHEM_POLAR_SURFACE_AREA>
346.5599999999999

> <JCHEM_REFRACTIVITY>
162.7402

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01992

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00991

> <DRUG_GROUPS>
investigational; nutraceutical

> <GENERIC_NAME>
Coenzyme A

> <SYNONYMS>
3'-phosphoadenosine-(5')diphospho(4')pantatheine; CoA; CoA-SH; CoASH; HSCoA

$$$$