disodium [(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphate

• ChemBase ID: 103168
• Molecular Formular: C10H12N5Na2O6P
• Molecular Mass: 375.185481
• Monoisotopic Mass: 375.03205832
• SMILES: [Na+].[Na+].[O-]P(=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)([O-])[O-])n1cnc2c1ncnc2N.[Na+].[Na+]
• InChI: InChI=1S/C10H14N5O6P.2Na/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19;;/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19);;/q;2*+1/p-2/t5-,6+,7+;;/m0../s1
• InChIKey: SNYHHRDGEJPLGT-OJSHLMAWSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium [(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphate
• IUPAC Traditional name: disodium 2'-deoxyadenosine 5'-phosphate
• Synonyms: 2'-Deoxyadenylic acid; dAMP; 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE DISODIUM SALT HYDRATE; 2′-Deoxyadenosine 5′-monophosphate sodium salt; 脱氧腺苷酸; 2′-脱氧腺苷-5′-单磷酸 钠盐

Database IDs

• CAS Number: 151151-31-4
• MDL Number: MFCD00065990
• PubChem SID: 162103285; 24894014
• PubChem CID: 14598610

CALCULATED PROPERTIES

• Acid pKa: 1.2318895
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -3.8520825
• LogD (pH = 7.4): -4.839495
• Log P: -4.29129
• Molar Refractivity: 70.3144 cm^3
• Polarizability: 28.14 Å^3
• Polar Surface Area: 171.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 22-26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥96% (HPLC); ≥96% (spectrophotometric assay); 98-100%
• Grade: Sigma Grade

DETAILS

MP Biomedicals - 02150795

Disodium Salt
White crystalline powder
Purity: 98-100%