sodium (2R,3R,4S,5R)-2-(6-amino-8-azido-9H-purin-9-yl)-5-{[({[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}oxolane-3,4-diol

• ChemBase ID: 102956
• Molecular Formular: C10H14N8NaO13P3
• Molecular Mass: 570.175013
• Monoisotopic Mass: 569.97908672
• SMILES: Nc1ncnc2c1nc(N=[N+]=[N-])n2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)[O-])[C@@H](O)[C@H]1O.[Na+]
• Canonical SMILES: [N-]=[N+]=Nc1nc2c(n1[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(OP(=O)(O)[O-])O)O)ncnc2N.[Na+]
• InChI: InChI=1S/C10H15N8O13P3.Na/c11-7-4-8(14-2-13-7)18(10(15-4)16-17-12)9-6(20)5(19)3(29-9)1-28-33(24,25)31-34(26,27)30-32(21,22)23;/h2-3,5-6,9,19-20H,1H2,(H,24,25)(H,26,27)(H2,11,13,14)(H2,21,22,23);/q;+1/p-1/t3-,5-,6-,9-;/m1./s1
• InChIKey: JNWKTICFNQRTBF-GWTDSMLYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2R,3R,4S,5R)-2-(6-amino-8-azido-9H-purin-9-yl)-5-{[({[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}oxolane-3,4-diol
• IUPAC Traditional name: sodium (2R,3R,4S,5R)-2-(6-amino-8-azidopurin-9-yl)-5-[({[hydrogen phosphonatooxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]oxolane-3,4-diol
• Synonyms: 8-AZIDOADENOSINE-5'-TRIPHOSPHATE SODIUM SALT

Database IDs

• CAS Number: 53696-59-6
• PubChem SID: 162089377
• PubChem CID: 71299668

CALCULATED PROPERTIES

• Acid pKa: 0.8952231
• H Acceptors: 16
• H Donor: 6
• LogD (pH = 5.5): -8.787253
• LogD (pH = 7.4): -9.478406
• Log P: -4.0979137
• Molar Refractivity: 104.4535 cm^3
• Polarizability: 40.965977 Å^3
• Polar Surface Area: 311.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C, Desiccate, Protect from light

Product Information

• Purity: >95%

DETAILS

MP Biomedicals - 02150061

Sodium Salt
Purity: >95% by TLC
Supplied in aqueous solution.
Useful as a photo-affinity probe.