Untitled Document-6
  Mrv0541 02231220402D          

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M  STY  2   1 SUP   2 SUP
M  SAL   1  3  28  29  30
M  SBL   1  1  30
M  SMT   1 COOH
M  SAL   2  3  31  32  33
M  SBL   2  1  31
M  SMT   2 COOH
M  END
> <DATABASE_ID>
BMDB0006486

> <DATABASE_NAME>
bmdb

> <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/C20H23N7O6/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/h2-5,9,13,22H,6-8H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t13-/m0/s1

> <INCHI_KEY>
VWNDXSYYCICZGD-ZDUSSCGKSA-N

> <FORMULA>
C20H23N7O6

> <MOLECULAR_WEIGHT>
457.4399

> <EXACT_MASS>
457.170981503

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
46.02761300302956

> <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-1,4,5,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-3.4751695172138977

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7895577747267497

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9309167848796602

> <JCHEM_PKA_STRONGEST_BASIC>
4.162584938878222

> <JCHEM_POLAR_SURFACE_AREA>
198.47999999999996

> <JCHEM_REFRACTIVITY>
127.45919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006486

> <GENERIC_NAME>
5-Methyldihydrofolic acid

> <SYNONYMS>
5-Methyl-5,8-dihydrofolic acid; N-[p-[[(2-aminodihydro-4-hydroxy-5-methyl-6-pteridinyl)methyl]amino]benzoyl]- Glutamic acid

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