({[({[5-({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}carbonyl)-2-benzoylphenyl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid; triethylamine

• ChemBase ID: 131360
• Molecular Formular: C31H41N6O17P3
• Molecular Mass: 862.608523
• Monoisotopic Mass: 862.17410377
• SMILES: CCN(CC)CC.c1ccc(cc1)C(=O)c1ccc(cc1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n1cnc2c1nc([nH]c2=O)N)O)O
• Canonical SMILES: O[C@@H]1[C@@H](COC(=O)c2ccc(c(c2)COP(=O)(OP(=O)(OP(=O)(O)O)O)O)C(=O)c2ccccc2)O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O.CCN(CC)CC
• InChI: InChI=1S/C25H26N5O17P3.C6H15N/c26-25-28-21-17(22(34)29-25)27-11-30(21)23-20(33)19(32)16(45-23)10-43-24(35)13-6-7-15(18(31)12-4-2-1-3-5-12)14(8-13)9-44-49(39,40)47-50(41,42)46-48(36,37)38;1-4-7(5-2)6-3/h1-8,11,16,19-20,23,32-33H,9-10H2,(H,39,40)(H,41,42)(H2,36,37,38)(H3,26,28,29,34);4-6H2,1-3H3/t16-,19-,20-,23-;/m1./s1
• InChIKey: CNSQGQVWUOCIHW-WBLDMZOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[({[5-({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}carbonyl)-2-benzoylphenyl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid; triethylamine
• IUPAC Traditional name: ({[5-({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}carbonyl)-2-benzoylphenyl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid; triethylamine
• Synonyms: Benzoylbenzoyl-GTP; 2′-3′-O-(4-Benzoylbenzoyl)guanosine 5′-triphosphate triethylammonium salt

Database IDs

• CAS Number: 112898-14-3
• MDL Number: MFCD00058552
• PubChem SID: 162225638
• PubChem CID: 71308426

CALCULATED PROPERTIES

• Acid pKa: 0.82094854
• H Acceptors: 16
• H Donor: 8
• LogD (pH = 5.5): -7.137069
• LogD (pH = 7.4): -7.896676
• Log P: -0.43142393
• Molar Refractivity: 164.4532 cm^3
• Polarizability: 63.707836 Å^3
• Polar Surface Area: 338.18 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - B6521

Other Notes
Mixed isomers