Mrv0541 07171214112D          
 
 58 60  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
DB02314

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/t10-,11+,13+,14+,15+,18+,19+,20+,21+,22+,25+,27+/m0/s1

> <INCHI_KEY>
OJZCATPXPWFLHF-HPUCEMLMSA-N

> <FORMULA>
C28H43N5O23P2

> <MOLECULAR_WEIGHT>
879.6082

> <EXACT_MASS>
879.182405731

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.0007193055471015

> <JCHEM_AVERAGE_POLARIZABILITY>
76.18073239334939

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S)-2-[(2R)-2-{[(2R,3R,4R,5S,6R)-2-({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanamido]propanamido]pentanedioic acid

> <ALOGPS_LOGP>
-1.24

> <JCHEM_LOGP>
-6.020957917666666

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.970916652767934

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7271156629644828

> <JCHEM_POLAR_SURFACE_AREA>
422.21

> <JCHEM_REFRACTIVITY>
178.27200000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02314

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03165

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Uridine-5'-Diphosphate-N-Acetylmuramoyl-L-Alanine-D-Glutamate

$$$$