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

[(2S)-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 ID16744205

  • 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

(2E)-N-[(2S)-1-Hydroxy-3-{(S)-[(methylsulfanyl)methyl]sulfinyl}-2-propanyl]-3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-[(2S)-1-Hydroxy-3-{(S)-[(methylsulfanyl)methyl]sulfinyl}-2-propanyl]-3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acrylamide [ACD/IUPAC Name]
(2E)-N-[(2S)-1-Hydroxy-3-{(S)-[(méthylsulfanyl)méthyl]sulfinyl}-2-propanyl]-3-(6-méthyl-2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)acrylamide [French] [ACD/IUPAC Name]
[(2S)-2-{[(2E)-3-(2,4-dihydroxy-6-methylpyrimidin-5-yl)prop-2-enoyl]amino}-3-hydroxypropyl][(methylsulfanyl)methyl]sulfoniumolate
2-Propenamide, N-[(1S)-2-hydroxy-1-[[(S)-[(1S)-(methylthio)methyl]sulfinyl]methyl]ethyl]-3-(1,2,3,4-tetrahydro-6-methyl-2,4-dioxo-5-pyrimidinyl)-, (2E)- [ACD/Index Name]
sulfonium, [(2S)-2-[[(2E)-3-(2,4-dihydroxy-6-methyl-5-pyrimidinyl)-1-oxo-2-propen-1-yl]amino]-3-hydroxypropyl]hydroxy[(methylthio)methyl]-, inner salt
(2E)-N-[(1S)-2-hydroxy-1-({[(methylthio)methyl]sulfinyl}methyl)ethyl]-3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acrylamide((Sc-Ss)-sparsomycin analogue)
(R)-RETRO-THIORPHAN
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL320837/
Sparsomysin

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

RRT [DBID]

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: 1.656
Molar Refractivity: 90.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -1.92
ACD/LogD (pH 5.5): -1.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.27
ACD/LogD (pH 7.4): -1.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.87
Polar Surface Area: 169 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 76.8±3.0 dyne/cm
Molar Volume: 246.5±3.0 cm3

Click to predict properties on the Chemicalize site


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