(2E)-3-(2,4-Dioxo-1,2,3,4-Tetrahydro-5-Pyrimidinyl)-N-[(2S)-1-Hydroxy-3-{(R)-[(Pentylsulfanyl)Methyl]Sulfinyl}-2-Propanyl]Acrylamide

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Properties Simple | Detailed

Formula C16H25N3O5S2
IUPAC Name (e)-3-(2,4-dioxo-1h-pyrimidin-5-yl)-n-[(1s)-1-(hydroxymethyl)-2-[(r)-pentylsulfanylmethylsulfinyl]ethyl]prop-2-enamide
Molecular Mass 403.517 g·mol−1
Heat of Formation -802.7 ± 16.7 kJ·mol−1
Dipole Moment 7.66 ± 1.08 D
Volume 475.42 Å 3
Surface Area 439.0 Å 2
HOMO Energy -8.61 ± 0.55 eV
LUMO Energy -1.20 ± eV
Point Group Symmetry C1
Synonyms
  • (e)-3-(2,4-dioxo-1h-pyrimidin-5-yl)-n-[(1s)-1-(hydroxymethyl)-2-[(r)-(pentylthio)methylsulfinyl]ethyl]prop-2-enamide
  • (e)-3-(2,4-dioxo-1h-pyrimidin-5-yl)-n-[(1s)-1-(hydroxymethyl)-2-[(r)-pentylsulfanylmethylsulfinyl]ethyl]prop-2-enamide
  • (e)-n-[(1s)-1-[[(r)-(amylthio)methylsulfinyl]methyl]-2-hydroxy-ethyl]-3-(2,4-diketo-1h-pyrimidin-5-yl)acrylamide
  • 2-propenamide, n-(1-(hydroxymethyl)-2-(((pentylthio)methyl)sulfinyl)ethyl)-3-(1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl)-, (r-(r*,s*-(e)))-
  • n-pentylsparsomycin
  • n-psm
CAS Number(s)
  • 114991-34-3
InChIKey QFVBTSYZDWPEKY-CWDVNNBASA-N
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