({[({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

• ChemBase ID: 126900
• Molecular Formular: C10H16N5O12P3
• Molecular Mass: 491.181623
• Monoisotopic Mass: 491.00083087
• SMILES: O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(ncnc23)N)C[C@@H]1O
• Canonical SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(OP(=O)(O)O)O)O)n1cnc2c1ncnc2N
• InChI: InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
• InChIKey: SUYVUBYJARFZHO-RRKCRQDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
• IUPAC Traditional name: dATP
• Synonyms: dATP; 2'-deoxyadenosine triphosphate; Deoxyadenosine triphosphate

Database IDs

• CAS Number: 1927-31-7
• PubChem SID: 162221226
• PubChem CID: 15993
• CHEBI ID: 16284
• CHEMBL: 335538
• Chemspider ID: 15194
• IUPHAR ligand ID: 1760
• Wikipedia Title: Deoxyadenosine_triphosphate

CALCULATED PROPERTIES

• Acid pKa: 0.89953375
• H Acceptors: 13
• H Donor: 6
• LogD (pH = 5.5): -8.931752
• LogD (pH = 7.4): -9.569204
• Log P: -5.0977154
• Molar Refractivity: 94.3036 cm^3
• Polarizability: 37.909946 Å^3
• Polar Surface Area: 258.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false