disodium [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-9H-purin-9-yl]oxolan-2-yl]methyl phosphate

• ChemBase ID: 102915
• Molecular Formular: C11H14N5Na2O7P
• Molecular Mass: 405.211461
• Monoisotopic Mass: 405.04262301
• SMILES: [Na+].[Na+].CNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O
• Canonical SMILES: CNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-].[Na+].[Na+]
• InChI: InChI=1S/C11H16N5O7P.2Na/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21;;/h3-5,7-8,11,17-18H,2H2,1H3,(H,12,13,14)(H2,19,20,21);;/q;2*+1/p-2/t5-,7-,8-,11-;;/m1../s1
• InChIKey: HFOKUKRAZPHTHH-LYYWGVPGSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-9H-purin-9-yl]oxolan-2-yl]methyl phosphate
• IUPAC Traditional name: disodium [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl phosphate
• Synonyms: N^6-METHYLADENOSINE-5'-MONOPHOSPHATE SODIUM SALT

Database IDs

• CAS Number: 81921-35-9
• PubChem SID: 162089354
• PubChem CID: 71299667

CALCULATED PROPERTIES

• Acid pKa: 1.2264099
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): -4.4330425
• LogD (pH = 7.4): -5.4444838
• Log P: -4.869944
• Molar Refractivity: 77.3185 cm^3
• Polarizability: 30.65358 Å^3
• Polar Surface Area: 177.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: ~95%

DETAILS

MP Biomedicals - 02105505

Sodium Salt
Purity: ~95%