ChemSpider 2D Image | 1-{5-S-[(3S)-3-Ammonio-3-carboxylatopropyl]-3-deoxy-5-thio-beta-D-threo-pentofuranosyl}-1H-imidazo[4,5-c]pyridin-4-amine | C15H21N5O4S

1-{5-S-[(3S)-3-Ammonio-3-carboxylatopropyl]-3-deoxy-5-thio-β-D-threo-pentofuranosyl}-1H-imidazo[4,5-c]pyridin-4-amine

  • Molecular FormulaC15H21N5O4S
  • Average mass367.423 Da
  • Monoisotopic mass367.131439 Da
  • ChemSpider ID62574796

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S)-2-Amino-4-({[(2S,4S,5R)-4-hydroxy-5-(4-imino-4,5-dihydro-1H-imidazo[4,5-c]pyridin-1-yl)tetrahydro-2-furanyl]methyl}sulfanyl)butanoic acid (non-preferred name) [ACD/IUPAC Name]
(2S)-2-Amino-4-({[(2S,4S,5R)-4-hydroxy-5-(4-imino-4,5-dihydro-1H-imidazo[4,5-c]pyridin-1-yl)tetrahydro-2-furanyl]methyl}sulfanyl)butansäure (non-preferred name) [German] [ACD/IUPAC Name]
1-{5-S-[(3S)-3-Ammonio-3-carboxylatopropyl]-3-deoxy-5-thio-β-D-threo-pentofuranosyl}-1H-imidazo[4,5-c]pyridin-4-amine [ACD/IUPAC Name]
1-{5-S-[(3S)-3-Ammonio-3-carboxylatopropyl]-3-desoxy-5-thio-β-D-threo-pentofuranosyl}-1H-imidazo[4,5-c]pyridin-4-amin [German] [ACD/IUPAC Name]
1-{5-S-[(3S)-3-Ammonio-3-carboxylatopropyl]-3-désoxy-5-thio-β-D-thréo-pentofuranosyl}-1H-imidazo[4,5-c]pyridin-4-amine [French] [ACD/IUPAC Name]
1H-Imidazo[4,5-c]pyridin-4-amine, 1-[5-S-[(3S)-3-ammonio-3-carboxypropyl]-3-deoxy-5-thio-β-D-threo-pentofuranosyl]-, inner salt [ACD/Index Name]
Acide (2S)-2-amino-4-({[(2S,4S,5R)-4-hydroxy-5-(4-imino-4,5-dihydro-1H-imidazo[4,5-c]pyridin-1-yl)tétrahydro-2-furanyl]méthyl}sulfanyl)butanoïque (non-preferred name) [French] [ACD/IUPAC Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 720.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.6±3.0 kJ/mol
Flash Point: 389.8±35.7 °C
Index of Refraction: 1.773
Molar Refractivity: 89.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.82
ACD/LogD (pH 5.5): -4.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 172 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 79.7±7.0 dyne/cm
Molar Volume: 215.1±7.0 cm3

Click to predict properties on the Chemicalize site


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