ChemSpider 2D Image | [(3aS,4R,9R)-5,10,10-Trihydroxy-2,6-diimino-9-(sulfooxy)octahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl hydrogen carbonimidate | C10H17N7O9S

[(3aS,4R,9R)-5,10,10-Trihydroxy-2,6-diimino-9-(sulfooxy)octahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl hydrogen carbonimidate

  • Molecular FormulaC10H17N7O9S
  • Average mass411.349 Da
  • Monoisotopic mass411.080841 Da
  • ChemSpider ID58817816

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

[(3aS,4R,9R)-5,10,10-Trihydroxy-2,6-diimino-9-(sulfooxy)octahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl hydrogen carbonimidate [ACD/IUPAC Name]
[(3aS,4R,9R)-5,10,10-Trihydroxy-2,6-diimino-9-(sulfooxy)octahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methylhydrogenkohlenstoffimidat [German] [ACD/IUPAC Name]
1H,10H-Pyrrolo[1,2-c]purine-9,10,10-triol, octahydro-5-hydroxy-4-[(hydroxyiminomethoxy)methyl]-2,6-diimino-, 9-(hydrogen sulfate), (3aS,4R,9R)- [ACD/Index Name]
Hydrogénocarbonimidate de [(3aS,4R,9R)-5,10,10-trihydroxy-2,6-diimino-9-(sulfooxy)octahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]méthyle [French] [ACD/IUPAC Name]
[(4R,9R,10BS)-2-AMINO-4-[(CARBAMOYLOXY)METHYL]-5,10,10-TRIHYDROXY-6-IMINO-3H,4H,5H,6H,8H,9H,10H,10BH-PYRROLO[1,2-C]PURIN-9-YL]OXIDANESULFONIC ACID
[(4R,9R,10BS)-2-AMINO-4-[(CARBAMOYLOXY)METHYL]-5,10,10-TRIHYDROXY-6-IMINO-3H,4H,8H,9H,10BH-PYRROLO[1,2-C]PURIN-9-YL]OXIDANESULFONIC ACID
60748-39-2 [RN]
Gonyautoxin I

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

Density: 2.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.976
Molar Refractivity: 78.6±0.5 cm3
#H bond acceptors: 16
#H bond donors: 10
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -1.99
ACD/LogD (pH 5.5): -7.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 264 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 177.1±7.0 dyne/cm
Molar Volume: 159.8±7.0 cm3

Click to predict properties on the Chemicalize site


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