1-(2-Amino-2-Deoxy-4,6-Di-O-Sulfo-β-D-Glucopyranosyl)-5-Methyl-2,4(1H,3H)-Pyrimidinedione

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Properties Simple | Detailed

Formula C11H17N3O12S2
IUPAC Name [(2r,3s,4r,5r,6r)-5-amino-4-hydroxy-6-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2-(sulfooxymethyl)tetrahydropyran-3-yl] hydrogen sulfate
Molecular Mass 447.396 g·mol−1
Heat of Formation -2088.9 ± 16.7 kJ·mol−1
Dipole Moment 7.92 ± 1.08 D
Volume 431.1 Å 3
Surface Area 359.48 Å 2
HOMO Energy -9.68 ± 0.55 eV
LUMO Energy -1.15 ± eV
Point Group Symmetry C1
Synonyms
  • 1-tgads
  • 1-thyminyl-d-glucosamine-4,6-disulfate
  • 1-thyminylglucosamine-4,6-disulfate
  • 2,4(1h,3h)-pyrimidinedione, 1-(2-amino-2-deoxy-4,6-di-o-sulfo-beta-d-glucopyranosyl)-5-methyl-
  • [(2r,3s,4r,5r,6r)-5-amino-4-hydroxy-6-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-(sulfooxymethyl)-3-tetrahydropyranyl] hydrogen sulfate
  • [(2r,3s,4r,5r,6r)-5-amino-4-hydroxy-6-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate
  • [(2r,3s,4r,5r,6r)-5-amino-4-hydroxy-6-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2-(sulfooxymethyl)tetrahydropyran-3-yl] hydrogen sulfate
  • [(2r,3s,4r,5r,6r)-5-amino-4-hydroxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate
  • [(2r,3s,4r,5r,6r)-5-amino-6-(2,4-diketo-5-methyl-pyrimidin-1-yl)-4-hydroxy-2-(sulfoxymethyl)tetrahydropyran-3-yl] hydrogen sulfate
CAS Number(s)
  • 133906-27-1
InChIKey UZYIVVYUIHQPIP-VRRGKTLJSA-N
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