ChemSpider 2D Image | {(1aS,8S,8bS)-8a-Methoxy-5-methyl-4,7-dioxo-6-[(2-sulfanylethyl)amino]-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl}methyl hydrogen carbonimidate | C17H22N4O5S

{(1aS,8S,8bS)-8a-Methoxy-5-methyl-4,7-dioxo-6-[(2-sulfanylethyl)amino]-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl}methyl hydrogen carbonimidate

  • Molecular FormulaC17H22N4O5S
  • Average mass394.445 Da
  • Monoisotopic mass394.131104 Da
  • ChemSpider ID58817676

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

{(1aS,8S,8bS)-8a-Methoxy-5-methyl-4,7-dioxo-6-[(2-sulfanylethyl)amino]-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl}methyl hydrogen carbonimidate [ACD/IUPAC Name]
{(1aS,8S,8bS)-8a-Methoxy-5-methyl-4,7-dioxo-6-[(2-sulfanylethyl)amino]-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl}methylhydrogenkohlenstoffimidat [German] [ACD/IUPAC Name]
Azirino[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione, 1,1a,2,8,8a,8b-hexahydro-8-[(hydroxyiminomethoxy)methyl]-6-[(2-mercaptoethyl)amino]-8a-methoxy-5-methyl-, (1aS,8S,8bS)- [ACD/Index Name]
Hydrogénocarbonimidate de {(1aS,8S,8bS)-8a-méthoxy-5-méthyl-4,7-dioxo-6-[(2-sulfanyléthyl)amino]-1,1a,2,4,7,8,8a,8b-octahydroaziréno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl}méthyle [French] [ACD/IUPAC Name]
7-Cysteaminomitosane
83586-81-6 [RN]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 592.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.5±6.0 kJ/mol
Flash Point: 312.4±32.9 °C
Index of Refraction: 1.786
Molar Refractivity: 95.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): -1.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 173 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 70.8±7.0 dyne/cm
Molar Volume: 226.3±7.0 cm3

Click to predict properties on the Chemicalize site


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