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ChemSpider 2D Image | 9h-purin-6-amine, 9-[5-o-[hydroxy[[hydroxy[3-hydroxy-2,2-dimethyl-4-[[3-[[2-[(2-methyl-1,3-dioxobutyl)thio]ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-3-o-phosphonopentofuranosyl]- | C26H42N7O18P3S

9h-purin-6-amine, 9-[5-o-[hydroxy[[hydroxy[3-hydroxy-2,2-dimethyl-4-[[3-[[2-[(2-methyl-1,3-dioxobutyl)thio]ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-3-o-phosphonopentofuranosyl]-

  • Molecular FormulaC26H42N7O18P3S
  • Average mass865.634 Da
  • Monoisotopic mass865.151978 Da
  • ChemSpider ID52

More details:

Date of deprecation: 11:23, Apr 8, 2015
Reason for deprecation: Deprecate record: 6 undefined stereocentres

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

2-Méthyl-3-oxobutanethioate de S-{1-[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-diméthyl-10,14-dioxo-3,5-dioxydo-2,4,6-trioxa-11,15-diaza-3λ5 ,5λ5-diphosphaheptadécan-17-yle} [French] [ACD/IUPAC Name]
2-Méthyl-3-oxobutanethioate de S-{1-[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-diméthyl-10,14-dioxo-3,5-dioxydo-2,4,6-trioxa-11,15-diaza-3λ5 ,5λ5-diphosphaheptadécan-17-yle} (non-preferred name) [French] [ACD/IUPAC Name]
2-Méthyl-3-oxobutanethioate de S-{1-[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-diméthyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-diphosphaheptadécan-17-yle}
9H-Purin-6-amine, 9-[5-O-[hydroxy[[hydroxy[3-hydroxy-2,2-dimethyl-4-[[3-[[2-[(2-methyl-1,3-dioxobutyl)thio]ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-3-O-phosphonopentofura nosyl]- [ACD/Index Name]
9h-purin-6-amine, 9-[5-o-[hydroxy[[hydroxy[3-hydroxy-2,2-dimethyl-4-[[3-[[2-[(2-methyl-1,3-dioxobutyl)thio]ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-3-o-phosphonopentofuranosyl]-
S-{1-[5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-diphosphaheptadecan -17-yl} 2-methyl-3-oxobutanethioate [ACD/IUPAC Name]
S-{1-[5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-diphosphaheptadecan -17-yl} 2-methyl-3-oxobutanethioate (non-preferred name) [ACD/IUPAC Name]
S-{1-[5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-diphosphaheptadecan -17-yl}-2-methyl-3-oxobutanthioat [German] [ACD/IUPAC Name]
S-{1-[5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-diphosphaheptadecan -17-yl}-2-methyl-3-oxobutanthioat (non-preferred name) [German] [ACD/IUPAC Name]
S-{1-[5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-diphosphaheptadecan-17-yl} 2-methyl-3-oxobutanethioate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.703
Molar Refractivity: 182.1±0.5 cm3
#H bond acceptors: 25
#H bond donors: 10
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: -3.78
ACD/LogD (pH 5.5): -10.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 435 Å2
Polarizability: 72.2±0.5 10-24cm3
Surface Tension: 92.0±7.0 dyne/cm
Molar Volume: 469.7±7.0 cm3

Click to predict properties on the Chemicalize site


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