sodium [(2S,3R,4S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

• ChemBase ID: 205054
• Molecular Formular: C9H13N3NaO8P
• Molecular Mass: 345.178351
• Monoisotopic Mass: 345.0337953
• SMILES: n1([C@H]2[C@H]([C@H]([C@@H](O2)COP(=O)([O-])O)O)O)c(=O)nc(cc1)N.[Na+]
• Canonical SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@H]1n1ccc(nc1=O)N)COP(=O)(O)[O-].[Na+]
• InChI: InChI=1S/C9H14N3O8P.Na/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18);/q;+1/p-1/t4-,6-,7-,8+;/m0./s1
• InChIKey: AJCAHIYEOVKFDR-ILHMRFLISA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium [(2S,3R,4S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• IUPAC Traditional name: sodium [(2S,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

Database IDs

• PubChem SID: 164260964
• PubChem CID: 23702124

CALCULATED PROPERTIES

• Acid pKa: 1.2485515
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -5.362575
• LogD (pH = 7.4): -6.4509172
• Log P: -3.1546948
• Molar Refractivity: 64.296 cm^3
• Polarizability: 25.954365 Å^3
• Polar Surface Area: 177.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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