calcium (2S)-2-{[4-({[(6R)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}hexanedioate

• ChemBase ID: 213685
• Molecular Formular: C21H23CaN7O7
• Molecular Mass: 525.52802
• Monoisotopic Mass: 525.12848709
• SMILES: c12c(nc([nH]c1=O)N)NC[C@H](N2C=O)CNc1ccc(C(=O)N[C@H](C(=O)[O-])CCCC(=O)[O-])cc1.[Ca+2]
• Canonical SMILES: O=CN1[C@H](CNc2ccc(cc2)C(=O)N[C@H](C(=O)[O-])CCCC(=O)[O-])CNc2c1c(=O)[nH]c(n2)N.[Ca+2]
• InChI: InChI=1S/C21H25N7O7.Ca/c22-21-26-17-16(19(33)27-21)28(10-29)13(9-24-17)8-23-12-6-4-11(5-7-12)18(32)25-14(20(34)35)2-1-3-15(30)31;/h4-7,10,13-14,23H,1-3,8-9H2,(H,25,32)(H,30,31)(H,34,35)(H4,22,24,26,27,33);/q;+2/p-2/t13-,14+;/m1./s1
• InChIKey: WBLGSPHVSAZTHQ-DFQHDRSWSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium (2S)-2-{[4-({[(6R)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}hexanedioate
• IUPAC Traditional name: calcium (2S)-2-{[4-({[(6R)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl}amino)phenyl]formamido}hexanedioate

Database IDs

• PubChem SID: 164269595
• PubChem CID: 16405181

CALCULATED PROPERTIES

• Acid pKa: 3.2233863
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): -5.320032
• LogD (pH = 7.4): -8.076078
• Log P: -2.969342
• Molar Refractivity: 152.9372 cm^3
• Polarizability: 44.89686 Å^3
• Polar Surface Area: 221.21 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: Ca2+
• Classification: Genuine Natural Compounds