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

• ChemBase ID: 188320
• Molecular Formular: C10H13N5NaO7P
• Molecular Mass: 369.203051
• Monoisotopic Mass: 369.04502869
• SMILES: n1([C@@H]2[C@@H]([C@H]([C@@H](O2)COP(=O)([O-])O)O)O)c2c(nc1)c(ncn2)N.[Na+]
• Canonical SMILES: O[C@@H]1[C@@H](O)[C@@H](O[C@@H]1n1cnc2c1ncnc2N)COP(=O)(O)[O-].[Na+]
• InChI: InChI=1S/C10H14N5O7P.Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);/q;+1/p-1/t4-,6-,7+,10-;/m0./s1
• InChIKey: FYWLYWMEGHCZAX-XKIWAKPUSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244230
• PubChem CID: 23704776

CALCULATED PROPERTIES

• Acid pKa: 1.2246295
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -4.7514725
• LogD (pH = 7.4): -5.7464666
• Log P: -5.1917415
• Molar Refractivity: 72.9468 cm^3
• Polarizability: 28.971285 Å^3
• Polar Surface Area: 188.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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