sodium (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-({[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]amino}methyl)oxolane-3,4-diol

• ChemBase ID: 103005
• Molecular Formular: C10H15N6NaO9P2
• Molecular Mass: 448.198192
• Monoisotopic Mass: 448.02734363
• SMILES: c1nc(c2c(n1)n(cn2)[C@H]1[C@@H]([C@@H]([C@H](O1)CN[P@@](=O)(O)OP(=O)([O-])O)O)O)N.[Na+]
• Canonical SMILES: O[C@@H]1[C@@H](CN[P@](=O)(OP(=O)(O)[O-])O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N.[Na+]
• InChI: InChI=1S/C10H16N6O9P2.Na/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(24-10)1-15-26(19,20)25-27(21,22)23;/h2-4,6-7,10,17-18H,1H2,(H2,11,12,13)(H2,15,19,20)(H2,21,22,23);/q;+1/p-1/t4-,6-,7-,10-;/m1./s1
• InChIKey: OACRPPKFZQDEBC-MCDZGGTQSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-({[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]amino}methyl)oxolane-3,4-diol
• IUPAC Traditional name: sodium (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-({[hydrogen phosphonatooxy(hydroxy)phosphoryl]amino}methyl)oxolane-3,4-diol
• Synonyms: ADP-Na; ADENOSINE-5'-DIPHOSPHATE MONOSODIUM SALT

Database IDs

• CAS Number: 20398-34-9
• PubChem SID: 162090310
• PubChem CID: 71299676

CALCULATED PROPERTIES

• Acid pKa: 0.8437638
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): -7.377284
• LogD (pH = 7.4): -9.334921
• Log P: -6.226786
• Molar Refractivity: 85.7695 cm^3
• Polarizability: 34.118866 Å^3
• Polar Surface Area: 238.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: >95%

DETAILS

MP Biomedicals - 02150260

Monosodium Salt
Crystalline
Purity: >95%