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

• ChemBase ID: 102322
• Molecular Formular: C19H23N7O6
• Molecular Mass: 445.42922
• Monoisotopic Mass: 445.17098149
• SMILES: Nc1nc(=O)c2c(NCC(CNc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O)N2)[nH]1
• Canonical SMILES: OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCC1CNc2c(N1)c(=O)nc([nH]2)N
• InChI: InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)
• InChIKey: MSTNYGQPCMXVAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-{[(2-amino-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid
• IUPAC Traditional name: 2-[(4-{[(2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid
• Synonyms: TETRAHYDROFOLIC ACID IN 1 M MERCAPTOETHANOL

Database IDs

• CAS Number: 135-16-0
• EC Number: 205-181-1
• PubChem SID: 162088135
• PubChem CID: 1129

CALCULATED PROPERTIES

• Acid pKa: -1.9428769
• H Acceptors: 12
• H Donor: 8
• LogD (pH = 5.5): -5.656182
• LogD (pH = 7.4): -8.319114
• Log P: -4.2126303
• Molar Refractivity: 121.3866 cm^3
• Polarizability: 41.3385 Å^3
• Polar Surface Area: 207.27 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C, Store Under Nitrogen, Protect from light
• RTECS: MA0600800

DETAILS

MP Biomedicals - 02101131

Solution in sealed vial at a concentration of 0.5g THF in 3ml of 1M mercaptoethanol.