trisodium ({[5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphonato}oxy)(hydrogen phosphonatooxy)phosphinate

• ChemBase ID: 102210
• Molecular Formular: C10H13N5Na3O13P3
• Molecular Mass: 573.126513
• Monoisotopic Mass: 572.94157823
• SMILES: [Na+].[Na+].[Na+].Nc1nc2c(ncn2C2CC(O)C(COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O2)c(=O)[nH]1
• Canonical SMILES: OC1CC(OC1COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])n1cnc2c1nc(N)[nH]c2=O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C10H16N5O13P3.3Na/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20;;;/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17);;;/q;3*+1/p-3
• InChIKey: IWGGLKOTEOCWQP-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium ({[5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphonato}oxy)(hydrogen phosphonatooxy)phosphinate
• IUPAC Traditional name: tripotassium {[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphonato}oxy(hydrogen phosphonatooxy)phosphinate
• Synonyms: dGTP; 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE TRISODIUM SALT DIHYDRATE

Database IDs

• CAS Number: 93919-41-6
• EC Number: 300-026-5
• PubChem SID: 162088686
• PubChem CID: 44134665

CALCULATED PROPERTIES

• Acid pKa: 0.81591356
• H Acceptors: 13
• H Donor: 4
• LogD (pH = 5.5): -9.439626
• LogD (pH = 7.4): -10.193453
• Log P: -2.7540154
• Molar Refractivity: 92.364 cm^3
• Polarizability: 37.431458 Å^3
• Polar Surface Area: 283.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02100566

Trisodium Salt
White amorphous powder
Purity: 98%