Deprecated ChemSpider Record

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ChemSpider 2D Image | (3R,4S,5aS,7R)-7-[(S)-(2,6-Dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)(hydroxy)methyl]-3-methyl-4-(sulfooxy)-2,2a,3,4,5,5a,6,7-octahydro-1H-8,8b-diaza-1-azoniaacenaphthylene | C15H22N5O7S


  • Molecular FormulaC15H22N5O7S
  • Average mass416.429 Da
  • Monoisotopic mass416.122986 Da
  • ChemSpider ID21106433
  • Charge - Charge

    defined stereocentres - 5 of 6 defined stereocentres

More details:

Date of deprecation: 19:06, May 5, 2011
Reason for deprecation: Deprecate record: incorrect mapping from Wikipedia - the molecule has been unintentionally protonated

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -1.41
ACD/LogD (pH 5.5): -4.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 183 Å2
Surface Tension:
Molar Volume:

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