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

• ChemBase ID: 105393
• Molecular Formular: C10H18KN5O12P2
• Molecular Mass: 501.322042
• Monoisotopic Mass: 501.00642598
• SMILES: O.O.[K+].Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)[O-])[C@@H](O)[C@H]1O
• Canonical SMILES: O[C@@H]1[C@@H](COP(=O)(OP(=O)(O)[O-])O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N.O.O.[K+]
• InChI: InChI=1S/C10H15N5O10P2.K.2H2O/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);;2*1H2/q;+1;;/p-1/t4-,6-,7-,10-;;;/m1.../s1
• InChIKey: HFCXEPLDPMALMF-MSQVLRTGSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 72696-48-1
• PubChem SID: 162092339
• PubChem CID: 71299721

CALCULATED PROPERTIES

• Acid pKa: 1.7720113
• H Acceptors: 12
• H Donor: 5
• LogD (pH = 5.5): -7.1349106
• LogD (pH = 7.4): -7.6717353
• Log P: -4.9825783
• Molar Refractivity: 83.8197 cm^3
• Polarizability: 33.73472 Å^3
• Polar Surface Area: 235.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02160043

Monopotassium Salt