ChemSpider 2D Image | 5H-Purinium, 6-amino-9-[6'-[[[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]oxy]methyl]-2,4,6-trinitrospiro[cyclohexa-2,4-diene-1,2'-furo[3,4-d][1,3]dioxol]-4'-yl]-, inner salt, ion(1-) | C16H12N8O19P3

5H-Purinium, 6-amino-9-[6'-[[[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]oxy]methyl]-2,4,6-trinitrospiro[cyclohexa-2,4-diene-1,2'-furo[3,4-d][1,3]dioxol]-4'-yl]-, inner salt, ion(1-)

  • Molecular FormulaC16H12N8O19P3
  • Average mass713.231 Da
  • Monoisotopic mass712.943726 Da
  • ChemSpider ID2299518

  • Charge - Charge

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5H-Purinium, 6-amino-9-[6'-[[[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]oxy]methyl]-2,4,6-trinitrospiro[cyclohexa-2,4-diene-1,2'-furo[3,4-d][1,3]dioxol]-4'-yl]-, inner salt, ion(1-) [ACD/Index Name]
2',3'-O-(2,4,6-trinitrophenyl)-ATP
2',3'-O-(2,4,6-trinitro-cyclohexadienylidine)adenosine 5'-triphosphate
61368-63-6 [RN]
6-amino-9-[4'-({[hydroxy({[hydroxy(phosphonatooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2,4,6-trinitrospiro[cyclohexane-1,2'-furo[3,4-d][1,3]dioxole]-2,4-dien-6'-yl]-5H-1,3,7,9λ5-purin-9-ylium
Adenosine 5'-(tetrahydrogen triphosphate), 2'(or 3')-O-(2,4,6-trinitrophenyl)-
Adenosine 5'-(tetrahydrogen triphosphate), 2',3'-O-(2,4,6-trinitro-2,4-cyclohexadien-1-ylidene)-, ion(1-)
Mgtnp-ATP
TNP-ATP

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point:
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Index of Refraction:
Molar Refractivity:
#H bond acceptors: 27
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 430 Å2
Polarizability:
Surface Tension:
Molar Volume:

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