ChemSpider 2D Image | 2-{[(5S)-5-Ammonio-5-carboxylatopentyl]amino}-6-imino-3-(5-O-phosphonato-beta-D-ribofuranosyl)-3,6-dihydropyrimidin-1-ium | C15H25N5O9P

2-{[(5S)-5-Ammonio-5-carboxylatopentyl]amino}-6-imino-3-(5-O-phosphonato-β-D-ribofuranosyl)-3,6-dihydropyrimidin-1-ium

  • Molecular FormulaC15H25N5O9P
  • Average mass450.361 Da
  • Monoisotopic mass450.139526 Da
  • ChemSpider ID34448819

  • Charge - Charge

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-{[(5S)-5-Ammonio-5-carboxylatopentyl]amino}-6-imino-3-(5-O-phosphonato-β-D-ribofuranosyl)-3,6-dihydropyrimidin-1-ium [German] [ACD/IUPAC Name]
2-{[(5S)-5-Ammonio-5-carboxylatopentyl]amino}-6-imino-3-(5-O-phosphonato-β-D-ribofuranosyl)-3,6-dihydropyrimidin-1-ium [ACD/IUPAC Name]
2-{[(5S)-5-Ammonio-5-carboxylatopentyl]amino}-6-imino-3-(5-O-phosphonato-β-D-ribofuranosyl)-3,6-dihydropyrimidin-1-ium [French] [ACD/IUPAC Name]
L-Lysine, N6-[1,4-dihydro-4-imino-1-(5-O-phosphono-β-D-ribofuranosyl)-2-pyrimidinyl]-, bis(inner salt), ion(1-) [ACD/Index Name]
lysidine monophosphate(1-)
  • Miscellaneous

    • Chemical Class:

      An organophosphate oxoanion that is CMP(2-) in which the 2-keto group on the cytosine ring is substituted by an epsilon-L-lysyl residue. Major structure at pH ; 7.3 (according to Marvin v. 6.2.0). ChEBI CHEBI:83662
      An organophosphate oxoanion that is CMP(2-) in which the 2-keto group on the cytosine ring is substituted by an epsilon-L-lysyl residue. Major structure at pH 7.3 (according to Marvin v. 6.2.0). ChEBI CHEBI:83662

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

Density:
Boiling Point: 756.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 125.7±6.0 kJ/mol
Flash Point: 411.1±35.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 14
#H bond donors: 9
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: -2.46
ACD/LogD (pH 5.5): -5.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 253 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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