ChemSpider 2D Image | 4-Amino-1-(4-{[(3S)-5-{[amino(iminio)methyl](methyl)amino}-3-ammoniopentanoyl]amino}-2,3,4-trideoxy-beta-D-erythro-hex-2-enopyranosyluronosyl)-2(1H)-pyrimidinone | C17H27N8O5

4-Amino-1-(4-{[(3S)-5-{[amino(iminio)methyl](methyl)amino}-3-ammoniopentanoyl]amino}-2,3,4-trideoxy-β-D-erythro-hex-2-enopyranosyluronosyl)-2(1H)-pyrimidinone

  • Molecular FormulaC17H27N8O5
  • Average mass423.446 Da
  • Monoisotopic mass423.209900 Da
  • ChemSpider ID34448423

  • Charge - Charge

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2(1H)-Pyrimidinone, 4-amino-1-[4-[[(3S)-3-amino-5-[(aminoiminomethyl)methylamino]-1-oxopentyl]amino]-2,3,4-trideoxy-β-D-erythro-hex-2-enopyranuronosyl]-, inner salt, conjugate acid [ACD/Index Name]
4-Amino-1-(4-{[(3S)-5-{[amino(iminio)methyl](methyl)amino}-3-ammoniopentanoyl]amino}-2,3,4-trideoxy-β-D-erythro-hex-2-enopyranosyluronosyl)-2(1H)-pyrimidinone [ACD/IUPAC Name]
4-Amino-1-(4-{[(3S)-5-{[amino(iminio)methyl](methyl)amino}-3-ammoniopentanoyl]amino}-2,3,4-tridesoxy-β-D-erythro-hex-2-enopyranosyluronosyl)-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
4-Amino-1-(4-{[(3S)-5-{[amino(iminio)méthyl](méthyl)amino}-3-ammoniopentanoyl]amino}-2,3,4-tridésoxy-β-D-érythro-hex-2-énopyranosyluronosyl)-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
(2S,3S,6R)-3-[(5-{[amino(iminio)methyl](methyl)amino}-3-azanuimylpentanoyl)amino]-6-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,6-dihydro-2H-pyran-2-carboxylate
4-amino-1-(4-{[(3S)-3-ammonio-5-{[ammonio(imino)methyl](methyl)amino}pentanoyl]amino}-2,3,4-trideoxy-β-D-erythro-hex-2-enopyranosyluronosyl)pyrimidin-2(1H)-one
Blasticidin S [Wiki]
blasticidin S(1+)

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 13
#H bond donors: 9
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -3.59
ACD/LogD (pH 5.5): -6.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 220 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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