sodium [(2S,3R,4S,5S)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

• ChemBase ID: 206180
• Molecular Formular: C10H13N5NaO8P
• Molecular Mass: 385.202451
• Monoisotopic Mass: 385.03994331
• SMILES: c12n([C@@H]3[C@H]([C@H]([C@@H](O3)COP(=O)([O-])O)O)O)cnc1c(=O)[nH]c(n2)N.[Na+]
• Canonical SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1n1cnc2c1nc(N)[nH]c2=O)COP(=O)(O)[O-].[Na+]
• InChI: InChI=1S/C10H14N5O8P.Na/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;+1/p-1/t3-,5-,6-,9-;/m0./s1
• InChIKey: ZHZRSXKCIPFRLW-WSEYOFOESA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium [(2S,3R,4S,5S)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• IUPAC Traditional name: sodium [(2S,3R,4S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

Database IDs

• PubChem SID: 164262090
• PubChem CID: 23702127

CALCULATED PROPERTIES

• Acid pKa: 1.0546672
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): -5.2467523
• LogD (pH = 7.4): -6.360609
• Log P: -2.9361746
• Molar Refractivity: 74.3723 cm^3
• Polarizability: 28.807987 Å^3
• Polar Surface Area: 204.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+
• Description: Stereoisomers
• Classification: Genuine Natural Compounds