ChemSpider 2D Image | (1S)-1-(9-DEAZAADENIN-9-YL)-1,4,5-TRIDEOXY-1,4-IMINO-5-METHYLTHIO-D-RIBITOL | C12H19N5O2S

(1S)-1-(9-DEAZAADENIN-9-YL)-1,4,5-TRIDEOXY-1,4-IMINO-5-METHYLTHIO-D-RIBITOL

  • Molecular FormulaC12H19N5O2S
  • Average mass297.377 Da
  • Monoisotopic mass297.125946 Da
  • ChemSpider ID25058586

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S)-1-(9-DEAZAADENIN-9-YL)-1,4,5-TRIDEOXY-1,4-IMINO-5-METHYLTHIO-D-RIBITOL
(2S,3S,4R,5S)-2-[(4R)-4-Amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl]-5-[(methylsulfanyl)methyl]-3,4-pyrrolidindiol [German] [ACD/IUPAC Name]
(2S,3S,4R,5S)-2-[(4R)-4-Amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl]-5-[(methylsulfanyl)methyl]-3,4-pyrrolidinediol [ACD/IUPAC Name]
(2S,3S,4R,5S)-2-[(4R)-4-Amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl]-5-[(méthylsulfanyl)méthyl]-3,4-pyrrolidinediol [French] [ACD/IUPAC Name]
3,4-Pyrrolidinediol, 2-[(4R)-4-amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl]-5-[(methylthio)methyl]-, (2S,3S,4R,5S)- [ACD/Index Name]
(2S,3S,4R,5S)-2-[(4R)-4-amino-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-7-yl]-5-[(methylsulfanyl)methyl]pyrrolidine-3,4-diol

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

Density: 1.8±0.1 g/cm3
Boiling Point: 577.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 303.2±32.9 °C
Index of Refraction: 1.855
Molar Refractivity: 73.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 7
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -2.80
ACD/LogD (pH 5.5): -5.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 144 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 81.3±7.0 dyne/cm
Molar Volume: 164.1±7.0 cm3

Click to predict properties on the Chemicalize site


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