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

• ChemBase ID: 106074
• Molecular Formular: C16H20N9O13P3
• Molecular Mass: 639.303783
• Monoisotopic Mass: 639.03934164
• SMILES: Nc1nc2c(ncn2C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)Nc3ccc(cc3)N=[N+]=[N-])C(O)C2O)c(=O)[nH]1
• Canonical SMILES: [N-]=[N+]=Nc1ccc(cc1)NP(=O)(OP(=O)(OP(=O)(OCC1OC(C(C1O)O)n1cnc2c1nc(N)[nH]c2=O)O)O)O
• InChI: InChI=1S/C16H20N9O13P3/c17-16-20-13-10(14(28)21-16)19-6-25(13)15-12(27)11(26)9(36-15)5-35-40(31,32)38-41(33,34)37-39(29,30)23-8-3-1-7(2-4-8)22-24-18/h1-4,6,9,11-12,15,26-27H,5H2,(H,31,32)(H,33,34)(H2,23,29,30)(H3,17,20,21,28)
• InChIKey: OIEPSMNDOZUCOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[(4-azidophenyl)amino](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy})phosphinic acid
• IUPAC Traditional name: [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({[(4-azidophenyl)amino(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)phosphinic acid
• Synonyms: GTPβAA; GUANOSINE TRIPHOSPHATE γ-4-AZIDOANILIDE TRIETHYLAMMONIUM SALT

Database IDs

• PubChem SID: 162105910
• PubChem CID: 44134759

CALCULATED PROPERTIES

• Acid pKa: 0.9025393
• H Acceptors: 16
• H Donor: 8
• LogD (pH = 5.5): -8.321379
• LogD (pH = 7.4): -9.168795
• Log P: -1.9417765
• Molar Refractivity: 133.7371 cm^3
• Polarizability: 50.7499 Å^3
• Polar Surface Area: 316.04 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02198919

Triethylammonium salt solution in absolute methanol.