ChemSpider 2D Image | 9-[(2xi)-5-S-(4-{[(4'-Chloro-3-biphenylyl)methyl]amino}butyl)-5-thio-beta-D-threo-pentofuranosyl]-9H-purin-6-amine | C27H31ClN6O3S

9-[(2ξ)-5-S-(4-{[(4'-Chloro-3-biphenylyl)methyl]amino}butyl)-5-thio-β-D-threo-pentofuranosyl]-9H-purin-6-amine

  • Molecular FormulaC27H31ClN6O3S
  • Average mass555.091 Da
  • Monoisotopic mass554.186707 Da
  • ChemSpider ID98645581

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

9-[(2ξ)-5-S-(4-{[(4'-Chlor-3-biphenylyl)methyl]amino}butyl)-5-thio-β-D-threo-pentofuranosyl]-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-[(2ξ)-5-S-(4-{[(4'-Chloro-3-biphenylyl)methyl]amino}butyl)-5-thio-β-D-threo-pentofuranosyl]-9H-purin-6-amine [ACD/IUPAC Name]
9-[(2ξ)-5-S-(4-{[(4'-Chloro-3-biphénylyl)méthyl]amino}butyl)-5-thio-β-D-thréo-pentofuranosyl]-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[(2ξ)-5-S-[4-[[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino]butyl]-5-thio-β-D-threo-pentofuranosyl]- [ACD/Index Name]
5'-S-[4-[(4'-Chlorobiphenyl-3-ylmethyl)amino]butyl]-5'-thioadenosine
SGC8158

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

Density: 1.5±0.1 g/cm3
Boiling Point: 813.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 123.9±3.0 kJ/mol
Flash Point: 445.6±37.1 °C
Index of Refraction: 1.718
Molar Refractivity: 147.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 1.61
ACD/KOC (pH 5.5): 6.70
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 22.81
ACD/KOC (pH 7.4): 95.16
Polar Surface Area: 157 Å2
Polarizability: 58.6±0.5 10-24cm3
Surface Tension: 61.8±7.0 dyne/cm
Molar Volume: 375.3±7.0 cm3

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