(2S)-2-[(4-{[(2-amino-5-carboxy-4-hydroxy-5,6,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

• ChemBase ID: 301257
• Molecular Formular: C20H23N7O8
• Molecular Mass: 489.43872
• Monoisotopic Mass: 489.16081073
• SMILES: c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC1CNc2c(c(nc(n2)N)O)N1C(=O)O
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCC1CNc2c(N1C(=O)O)c(O)nc(n2)N
• InChI: InChI=1S/C20H23N7O8/c21-19-25-15-14(17(31)26-19)27(20(34)35)11(8-23-15)7-22-10-3-1-9(2-4-10)16(30)24-12(18(32)33)5-6-13(28)29/h1-4,11-12,22H,5-8H2,(H,24,30)(H,28,29)(H,32,33)(H,34,35)(H4,21,23,25,26,31)/t11?,12-/m0/s1
• InChIKey: UXYNQPKUVMCXGE-KIYNQFGBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(4-{[(2-amino-5-carboxy-4-hydroxy-5,6,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid
• IUPAC Traditional name: (2S)-2-[(4-{[(2-amino-5-carboxy-4-hydroxy-7,8-dihydro-6H-pteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid
• Synonyms: 5-Formyl-5,6,7,8-tetrahydrofolic acid calcium salt; Leucovorin calcium salt; Folinic acid calcium salt hydrate

Database IDs

• CAS Number: 1492-18-8
• EC Number: 216-082-8
• MDL Number: MFCD00149463
• Beilstein Number: 5723924

CALCULATED PROPERTIES

• Molar Refractivity: 122.3318 cm^3
• Polarizability: 43.906796 Å^3
• Polar Surface Area: 240.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• Acid pKa: 2.0106874
• H Acceptors: 14
• H Donor: 8
• LogD (pH = 5.5): -6.6279755
• LogD (pH = 7.4): -10.275008
• Log P: -1.8630302

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 36/37/38-42/43
• Safety Statements: 22-24-26-37-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS08
• GHS Hazard statements: H315-H319-H334-H317-H335
• GHS Precautionary statements: P285-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 98%