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ChemSpider 2D Image | [4-(6-aminopurin-9-yl)-1',3',5'-trinitro-spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methyl dihydrogen phosphate | C16H15N8O13P

[4-(6-aminopurin-9-yl)-1',3',5'-trinitro-spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methyl dihydrogen phosphate

  • Molecular FormulaC16H15N8O13P
  • Average mass558.310 Da
  • Monoisotopic mass558.049622 Da
  • ChemSpider ID26329114
  • defined stereocentres - 5 of 6 defined stereocentres

More details:

Date of deprecation: 10:11, Aug 26, 2015
Reason for deprecation: Deprecate record: there are no supporting data sources.

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Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

2',3'-O-(cis-2,4,6-Trinitro-2,5-cyclohexadien-1,1-diyl)adenosin5'-(dihydrogenphosphat) [German] [ACD/IUPAC Name]
2',3'-O-(cis-2,4,6-Trinitro-2,5-cyclohexadiene-1,1-diyl)adenosine 5'-(dihydrogen phosphate) [ACD/IUPAC Name]
2',3'-O-(cis-2,4,6-Trinitro-2,5-cyclohexadiène-1,1-diyl)adénosine-5'-(dihydrogène phosphate) [French] [ACD/IUPAC Name]
Adenosine, 2',3'-O-(cis-2,4,6-trinitro-2,5-cyclohexadien-1-ylidene)-, 5'-(dihydrogen phosphate) [ACD/Index Name]

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

Density: 2.4±0.1 g/cm3
Boiling Point: 1005.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 153.8±3.0 kJ/mol
Flash Point: 562.1±37.1 °C
Index of Refraction: 1.959
Molar Refractivity: 111.1±0.5 cm3
#H bond acceptors: 21
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 1.86
ACD/LogD (pH 5.5): -4.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 311 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 162.8±7.0 dyne/cm
Molar Volume: 228.4±7.0 cm3

Click to predict properties on the Chemicalize site