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

• ChemBase ID: 207110
• Molecular Formular: C20H31CaN7O12
• Molecular Mass: 601.57784
• Monoisotopic Mass: 601.16566045
• SMILES: c12c(nc([nH]c1=O)N)NC[C@H](N2C=O)CNc1ccc(C(=O)N[C@H](C(=O)[O-])CCC(=O)[O-])cc1.[Ca+2].O.O.O.O.O
• Canonical SMILES: O=CN1[C@H](CNc2ccc(cc2)C(=O)N[C@H](C(=O)[O-])CCC(=O)[O-])CNc2c1c(=O)[nH]c(n2)N.O.O.O.O.O.[Ca+2]
• InChI: InChI=1S/C20H23N7O7.Ca.5H2O/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;;;;;;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);;5*1H2/q;+2;;;;;/p-2/t12-,13+;;;;;;/m1....../s1
• InChIKey: NPPBLUASYYNAIG-MHIIAMRPSA-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}pentanedioate pentahydrate
• 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}pentanedioate pentahydrate

Database IDs

• PubChem SID: 164263020
• PubChem CID: 52994017

CALCULATED PROPERTIES

• Acid pKa: 3.1842515
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): -5.8447685
• LogD (pH = 7.4): -8.542817
• Log P: -3.4443562
• Molar Refractivity: 148.3362 cm^3
• Polarizability: 43.079628 Å^3
• Polar Surface Area: 221.21 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: Ca2+, 5 H2O
• Classification: Derivatives & analogs of Natural Compounds