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

• ChemBase ID: 125169
• Molecular Formular: C20H23N7O7
• Molecular Mass: 473.43932
• Monoisotopic Mass: 473.16589611
• SMILES: O=C(O)C(NC(=O)c1ccc(cc1)N(C=O)CC1Nc2c([nH]c(nc2=O)N)NC1)CCC(=O)O
• Canonical SMILES: O=CN(c1ccc(cc1)C(=O)NC(C(=O)O)CCC(=O)O)CC1CNc2c(N1)c(=O)nc([nH]2)N
• InChI: InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)
• InChIKey: AUFGTPPARQZWDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-{N-[(2-amino-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl]formamido}phenyl)formamido]pentanedioic acid
• IUPAC Traditional name: 10-formyltetrahydrofolate
• Synonyms: 10-CHO-THF; 10-Formyltetrahydrofolate

Database IDs

• CAS Number: 2800-34-2
• PubChem SID: 162219519
• PubChem CID: 10
• Chemspider ID: 9
• MeSH Name: 10-formyl-tetrahydrofolate
• Wikipedia Title: 10-Formyltetrahydrofolate

CALCULATED PROPERTIES

• Acid pKa: 2.7305589
• H Acceptors: 12
• H Donor: 7
• LogD (pH = 5.5): -6.5931296
• LogD (pH = 7.4): -8.972384
• Log P: -3.1314807
• Molar Refractivity: 124.6812 cm^3
• Polarizability: 43.29615 Å^3
• Polar Surface Area: 215.55 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false