disodium (2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-({[(hydrogen phosphonatooxy)(hydroxy)phosphoryl phosphonato]oxy}methyl)oxolan-3-ol

• ChemBase ID: 102199
• Molecular Formular: C10H14N5Na2O12P3
• Molecular Mass: 535.145283
• Monoisotopic Mass: 534.96471937
• SMILES: [Na+].[Na+].[O-]P(=O)(O)OP(=O)(O)OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c(N)ncnc12
• Canonical SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(OP(=O)(O)[O-])O)[O-])n1cnc2c1ncnc2N.[Na+].[Na+]
• InChI: InChI=1S/C10H16N5O12P3.2Na/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19;;/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19);;/q;2*+1/p-2/t5-,6+,7+;;/m0../s1
• InChIKey: JEKDCIBJADJZSK-OJSHLMAWSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-({[(hydrogen phosphonatooxy)(hydroxy)phosphoryl phosphonato]oxy}methyl)oxolan-3-ol
• IUPAC Traditional name: disodium (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-({[hydrogen phosphonatooxy(hydroxy)phosphoryl phosphonato]oxy}methyl)oxolan-3-ol
• Synonyms: dATP; 2'-DEOXYADENOSINE-5'-TRIPHOSPHATE DISODIUM SALT

Database IDs

• CAS Number: 74299-50-6
• EC Number: 277-809-2
• PubChem SID: 162088385
• PubChem CID: 18601695

CALCULATED PROPERTIES

• Acid pKa: 0.89953375
• H Acceptors: 13
• H Donor: 4
• LogD (pH = 5.5): -8.931752
• LogD (pH = 7.4): -9.569204
• Log P: -5.0977154
• Molar Refractivity: 92.0602 cm^3
• Polarizability: 37.670944 Å^3
• Polar Surface Area: 264.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02100549

Disodium Salt
Pure white amorphous powder