ChemSpider 2D Image | [(2R)-2-{[(2E)-3-(2,4-dihydroxy-6-methylpyrimidin-5-yl)prop-2-enoyl]amino}-3-hydroxypropyl][(methylsulfanyl)methyl]sulfoniumolate | C13H19N3O5S2

[(2R)-2-{[(2E)-3-(2,4-dihydroxy-6-methylpyrimidin-5-yl)prop-2-enoyl]amino}-3-hydroxypropyl][(methylsulfanyl)methyl]sulfoniumolate

  • Molecular FormulaC13H19N3O5S2
  • Average mass361.437 Da
  • Monoisotopic mass361.076599 Da
  • ChemSpider ID23189499

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[(2R)-2-{[(2E)-3-(2,4-dihydroxy-6-methylpyrimidin-5-yl)prop-2-enoyl]amino}-3-hydroxypropyl][(methylsulfanyl)methyl]sulfoniumolate
[(2R)-3-Hydroxy-2-{[(2E)-3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-2-propenoyl]amino}propyl][(methylsulfanyl)methyl]sulfoniumolat [German] [ACD/IUPAC Name]
[(2R)-3-Hydroxy-2-{[(2E)-3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-2-propenoyl]amino}propyl][(methylsulfanyl)methyl]sulfoniumolate [ACD/IUPAC Name]
[(2R)-3-Hydroxy-2-{[(2E)-3-(6-méthyl-2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)-2-propenoyl]amino}propyl][(méthylsulfanyl)méthyl]sulfoniumolate [French] [ACD/IUPAC Name]
Sulfonium, [(2R)-2-[[(2E)-3-(2,4-dihydroxy-6-methyl-5-pyrimidinyl)-1-oxo-2-propen-1-yl]amino]-3-hydroxypropyl]hydroxy[(methylthio)methyl]-, inner salt [ACD/Index Name]
(2E)-N-[(1R)-2-hydroxy-1-({[(methylthio)methyl]sulfinyl}methyl)ethyl]-3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acrylamide((Rc-Rs)-sparsomycin analogue)
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL318979/

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.694
Molar Refractivity: 92.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 164 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 87.7±3.0 dyne/cm
Molar Volume: 239.8±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement