ChemSpider 2D Image | 6-[(4-Bromo-2,3-dioxobutyl)sulfanyl]-9-{5-O-[hydroxy(phosphonooxy)phosphoryl]-beta-D-ribofuranosyl}-9H-purine | C14H17BrN4O12P2S

6-[(4-Bromo-2,3-dioxobutyl)sulfanyl]-9-{5-O-[hydroxy(phosphonooxy)phosphoryl]-β-D-ribofuranosyl}-9H-purine

  • Molecular FormulaC14H17BrN4O12P2S
  • Average mass607.221 Da
  • Monoisotopic mass605.922241 Da
  • ChemSpider ID2300453
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

6-[(4-Brom-2,3-dioxobutyl)sulfanyl]-9-{5-O-[hydroxy(phosphonooxy)phosphoryl]-β-D-ribofuranosyl}-9H-purin [German] [ACD/IUPAC Name]
6-[(4-Bromo-2,3-dioxobutyl)sulfanyl]-9-{5-O-[hydroxy(phosphonooxy)phosphoryl]-β-D-ribofuranosyl}-9H-purine [ACD/IUPAC Name]
6-[(4-Bromo-2,3-dioxobutyl)sulfanyl]-9-{5-O-[hydroxy(phosphonooxy)phosphoryl]-β-D-ribofuranosyl}-9H-purine [French] [ACD/IUPAC Name]
9H-Purine, 6-[(4-bromo-2,3-dioxobutyl)thio]-9-[5-O-[hydroxy(phosphonooxy)phosphinyl]-β-D-ribofuranosyl]- [ACD/Index Name]
6-((4-Bromo-2,3-dioxobutyl)thio)-6-deaminoadenosine 5'-diphosphate
6-(4-Bromo-2,3-dioxobutyl)thioadenosine 5'-diphosphate
90269-32-2 [RN]
Bdb-tadp
BDTD
Diphosphoric acid, 5'-ester with 1-bromo-4-((9-β-D-ribofuranosyl-9H-purin-6-yl)thio)-2,3-butanedione

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.3±0.1 g/cm3
Boiling Point: 880.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.0±3.0 kJ/mol
Flash Point: 486.2±37.1 °C
Index of Refraction: 1.823
Molar Refractivity: 113.5±0.5 cm3
#H bond acceptors: 16
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -2.52
ACD/LogD (pH 5.5): -8.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 286 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 125.4±7.0 dyne/cm
Molar Volume: 260.0±7.0 cm3

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