calcium [(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

• ChemBase ID: 126341
• Molecular Formular: C10H12CaN5O8P
• Molecular Mass: 401.282741
• Monoisotopic Mass: 401.00493998
• SMILES: O[C@H]1[C@@H](O)[C@H](n2cnc3c2[nH]c(N)nc3=O)O[C@@H]1COP(=O)([O-])[O-].[Ca+2]
• Canonical SMILES: O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1[nH]c(N)nc2=O)COP(=O)([O-])[O-].[Ca+2]
• InChI: InChI=1S/C10H14N5O8P.Ca/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21;/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);/q;+2/p-2/t3-,5-,6-,9-;/m1./s1
• InChIKey: KAFMRSAFJZENBN-GWTDSMLYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium [(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• IUPAC Traditional name: calcium [(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• Synonyms: 5'-Guanylic acid calcium salt; Calcium guanylate

Database IDs

• CAS Number: 38966-30-2
• PubChem SID: 162220678
• PubChem CID: 12856107
• Wikipedia Title: Calcium_guanylate

CALCULATED PROPERTIES

• Acid pKa: 1.2071996
• H Acceptors: 11
• H Donor: 4
• LogD (pH = 5.5): -4.75513
• LogD (pH = 7.4): -5.938243
• Log P: -3.664426
• Molar Refractivity: 72.8172 cm^3
• Polarizability: 28.867409 Å^3
• Polar Surface Area: 207.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false