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ChemSpider 2D Image | [5-(6-Amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydro-2-furanyl]methyl 3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphate (non-preferr ed name) | C21H36N7O16P3S

[5-(6-Amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydro-2-furanyl]methyl 3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphate (non-preferr ed name)

  • Molecular FormulaC21H36N7O16P3S
  • Average mass767.534 Da
  • Monoisotopic mass767.115234 Da
  • ChemSpider ID23149488

More details:

Date of deprecation: 16:50, May 21, 2015
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

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

[5-(6-Amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydro-2-furanyl]methyl 3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphate (non-preferr ed name) [ACD/IUPAC Name]
[5-(6-Amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydro-2-furanyl]methyl-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyldihydrogendiphosphat (non-preferred name) [German] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[5-O-[hydroxy[[hydroxy[3-hydroxy-4-[[3-[(2-mercaptoethyl)amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-2-O-phosphonopentofuranosyl]- [ACD/Index Name]
Dihydrogénodiphosphate de [5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tétrahydro-2-furanyl]méthyle et de 3-hydroxy-2,2-diméthyl-4-oxo-4-({3-oxo-3-[(2-sulfanyléthyl)amino]propyl}amino)butyle ( non-preferred name) [French] [ACD/IUPAC Name]
{[5-(6-Amino-purin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydro-furan-2-ylmethoxy]-hydroxy-phosphoryloxy}-phosphonic acid mono-{3-hydroxy-3-[2-(2-mercapto-ethylcarbamoyl)-ethylcarbamoyl]-2,2-dimethyl-propyl} ester

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

Density: 2.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.737
Molar Refractivity: 157.2±0.5 cm3
#H bond acceptors: 23
#H bond donors: 10
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: -4.37
ACD/LogD (pH 5.5): -10.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 415 Å2
Polarizability: 62.3±0.5 10-24cm3
Surface Tension: 102.5±7.0 dyne/cm
Molar Volume: 391.2±7.0 cm3

Click to predict properties on the Chemicalize site


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