({[({[5-(2-amino-8-azido-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

• ChemBase ID: 106073
• Molecular Formular: C10H15N8O14P3
• Molecular Mass: 564.192583
• Monoisotopic Mass: 563.99205709
• SMILES: Nc1nc2c(nc(N=[N+]=[N-])n2C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2O)c(=O)[nH]1
• Canonical SMILES: [N-]=[N+]=Nc1nc2c(n1C1OC(C(C1O)O)COP(=O)(OP(=O)(OP(=O)(O)O)O)O)nc([nH]c2=O)N
• InChI: InChI=1S/C10H15N8O14P3/c11-9-14-6-3(7(21)15-9)13-10(16-17-12)18(6)8-5(20)4(19)2(30-8)1-29-34(25,26)32-35(27,28)31-33(22,23)24/h2,4-5,8,19-20H,1H2,(H,25,26)(H,27,28)(H2,22,23,24)(H3,11,14,15,21)
• InChIKey: JOEORHHXHRXYIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[({[5-(2-amino-8-azido-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
• IUPAC Traditional name: ({[5-(2-amino-8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid
• Synonyms: 8-N₃ GTP; 8-AZIDOGUANOSINE 5'-TRIPHOSPHATE TRIETHYLAMMONIUM SALT

Database IDs

• PubChem SID: 162105365
• PubChem CID: 19387681

CALCULATED PROPERTIES

• Acid pKa: 1.1435502
• H Acceptors: 16
• H Donor: 8
• LogD (pH = 5.5): -9.367853
• LogD (pH = 7.4): -10.103859
• Log P: -2.824563
• Molar Refractivity: 107.0007 cm^3
• Polarizability: 40.981506 Å^3
• Polar Surface Area: 324.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02198915

Triethylammonium salt solution in absolute methanol.
λ_max =278 at pH 7.0, ε12000