Mrv0541 02241222362D          

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M  END
> <DATABASE_ID>
YMDB00773

> <DATABASE_NAME>
YMDB

> <SMILES>
NC1=NC2=C(NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)CN2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C24H30N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,13-15,26,28H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H4,25,27,31,32,37)/t13?,14-,15-/m0/s1

> <INCHI_KEY>
ZAOGJXDWOQXFBW-FGRDXJNISA-N

> <FORMULA>
C24H30N8O9

> <MOLECULAR_WEIGHT>
574.5432

> <EXACT_MASS>
574.213574598

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
57.43950903005329

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4S)-4-[(4-{[(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutanamido]pentanedioic acid

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-4.290524407861601

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.519522535908951

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.406415000414595

> <JCHEM_PKA_STRONGEST_BASIC>
4.661484623798026

> <JCHEM_POLAR_SURFACE_AREA>
273.67

> <JCHEM_REFRACTIVITY>
149.67440000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(4S)-4-[(4-{[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutanamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00773

> <GENERIC_NAME>
5,6,7,8-tetrahydrofolyl-L-glutamic acid

> <SYNONYMS>
Tetrahydrofolyl-[Glu](2); Tetrahydrofolyl-[Glu](n+1); Tetrahydropteroyl-[gamma-Glu]n; Tetrahydropteroyl-[gamma-Glu]n+1; THF-L-glutamate; THF-L-glutamic acid; THF-polyglutamate

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