disodium [5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphate

• ChemBase ID: 102207
• Molecular Formular: C10H12N5Na2O7P
• Molecular Mass: 391.184881
• Monoisotopic Mass: 391.02697294
• SMILES: [Na+].[Na+].Nc1nc2c(ncn2C2CC(O)C(COP(=O)([O-])[O-])O2)c(=O)[nH]1
• Canonical SMILES: OC1CC(OC1COP(=O)([O-])[O-])n1cnc2c1nc(N)[nH]c2=O.[Na+].[Na+]
• InChI: InChI=1S/C10H14N5O7P.2Na/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20;;/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17);;/q;2*+1/p-2
• InChIKey: CTPAMSRBXKGZCJ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium [5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphate
• IUPAC Traditional name: dipotassium [5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphate
• Synonyms: 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE DISODIUM SALT DIHYDRATE

Database IDs

• CAS Number: 33430-61-4
• EC Number: 251-517-5
• PubChem SID: 162091195
• PubChem CID: 118076

CALCULATED PROPERTIES

• Acid pKa: 1.0639256
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -4.344177
• LogD (pH = 7.4): -5.453583
• Log P: -2.0384295
• Molar Refractivity: 71.7399 cm^3
• Polarizability: 27.961588 Å^3
• Polar Surface Area: 187.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 98-100%

DETAILS

MP Biomedicals - 02100561

Disodium Salt
White crystalline powder
Purity: 98-100%