[(2S)-2-{[(2E)-3-(2,4-Dihydroxy-6-Methylpyrimidin-5-Yl)Prop-2-Enoyl]Amino}-3-Hydroxypropyl][(Methylsulfanyl)Methyl]Sulfoniumolate

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Properties Simple | Detailed

Formula C13H19N3O5S2
IUPAC Name (e)-n-[(1s)-1-(hydroxymethyl)-2-[(r)-methylsulfanylmethylsulfinyl]ethyl]-3-(4-methyl-2,6-dioxo-pyrimidin-3-ium-5-id-5-yl)prop-2-enamide
Molecular Mass 361.437 g·mol−1
Heat of Formation -759.8 ± 16.7 kJ·mol−1
Dipole Moment 5.25 ± 1.08 D
Volume 410.82 Å 3
Surface Area 373.35 Å 2
HOMO Energy -8.60 ± 0.55 eV
LUMO Energy -0.79 ± eV
Point Group Symmetry C1
Synonyms
  • (e)-3-(2,4-diketo-6-methyl-1h-pyrimidin-5-yl)-n-[(1s)-1-methylol-2-[(r)-(methylthio)methylsulfinyl]ethyl]acrylamide
  • (e)-n-[(1s)-1-(hydroxymethyl)-2-[(r)-(methylthio)methylsulfinyl]ethyl]-3-(4-methyl-2,6-dioxo-3h-pyrimidin-5-yl)prop-2-enamide
  • (e)-n-[(1s)-1-(hydroxymethyl)-2-[(r)-methylsulfanylmethylsulfinyl]ethyl]-3-(4-methyl-2,6-dioxo-3h-pyrimidin-5-yl)prop-2-enamide
  • 2-propenamide, n-[(1s)-1-(hydroxymethyl)-2-[(r)-[(methylthio)methyl]sulfinyl]ethyl]-3-(1,2,3,4-tetrahydro-6-methyl-2,4-dioxo-5-pyrimidinyl)-, (2e)-
  • d05905
  • sparsomycin (usan)
  • sps
CAS Number(s)
  • 1404-64-4
InChIKey XKLZIVIOZDNKEQ-CLQLPEFOSA-N
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