Mrv1718001241811012D          

 33 35  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
DB04789

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC2=C1C(=O)N=C(N)N2

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12?,13-/m0/s1

> <INCHI_KEY>
ZNOVTXRBGFNYRX-ABLWVSNPSA-N

> <FORMULA>
C20H25N7O6

> <MOLECULAR_WEIGHT>
459.463

> <EXACT_MASS>
459.186631553

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
46.191147111994255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4-{[(2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-2.9765932558972175

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9330027685146676

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2305548841491425

> <JCHEM_PKA_STRONGEST_BASIC>
5.323662116139351

> <JCHEM_POLAR_SURFACE_AREA>
198.48000000000002

> <JCHEM_REFRACTIVITY>
126.68129999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(4-{[(2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04789

> <DRUG_GROUPS>
investigational; nutraceutical

> <GENERIC_NAME>
5-methyltetrahydrofolic acid

> <SYNONYMS>
5-Methyl-5,6,7,8-tetrahydrofolic acid; 5-Methyl-5,6,7,8-tetrahydropteroyl-L-glutamic acid; 5-Methyltetrahydropteroyl monoglutamate; 5-Methyltetrahydropteroylglutamic acid; N-Methyltetrahydrofolate; N-Methyltetrahydrofolic acid; N5-Methyltetrahydrofolate; N5-Methyltetrahydrofolic acid; N5-Methyltetrahydropteroylglutamate

> <PRODUCTS>
Corvite 150; Corvite FE; OB Complete Gold; Prena1; Prena1 Chew; Prena1 Plus; Prenate Elite; Prenate Essential; RediChew; Sodium Polysulthionate, 5-methyltetrahydrofolate; Sodium Polysulthionate, 5-mthf; Sulfzix; Xizflus; vitaMedMD One Rx; vitaMedMD Rx Plus

> <INTERNATIONAL_BRANDS>
Prefolic A

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