Mrv0541 02231216582D          

 54 58  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
DB03481

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1[C@@H]2[C@@H](C)NC3=C(N2CN1C1=CC=C(C[C@@H](O)[C@@H](O)[C@H](O)CO[C@H]2O[C@H](CO[P@@](O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@@H]2O)C=C1)C(=O)NC(N)=N3

> <INCHI_IDENTIFIER>
InChI=1S/C31H45N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,13-14,17-20,22,24-26,30,38-39,42-44H,7-12H2,1-2H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,33,34,35,45)/t13-,14+,17-,18-,19+,20-,22+,24-,25-,26+,30+/m1/s1

> <INCHI_KEY>
GBMIGEWJAPFSQI-FLVBPUPRSA-N

> <FORMULA>
C31H45N6O16P

> <MOLECULAR_WEIGHT>
788.6934

> <EXACT_MASS>
788.262965934

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.133432502562858

> <JCHEM_AVERAGE_POLARIZABILITY>
77.7843005397362

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[({[(2R,3S,4S,5S)-5-{[(2R,3R,4R)-5-{4-[(6R,6aS,7S)-3-amino-6,7-dimethyl-1-oxo-1H,2H,5H,6H,6aH,7H,8H,9H-imidazo[1,5-f]pteridin-8-yl]phenyl}-2,3,4-trihydroxypentyl]oxy}-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]pentanedioic acid

> <ALOGPS_LOGP>
-1.15

> <JCHEM_LOGP>
-1.9149283466666662

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.224325607216167

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7683475442870804

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7912905835736106

> <JCHEM_POLAR_SURFACE_AREA>
335.9599999999999

> <JCHEM_REFRACTIVITY>
190.08350000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03481

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01681

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5,10-Dimethylene Tetrahydromethanopterin

$$$$