2-Methyl-3,5,7,8-Tetrahydrothiopyrano(4,3-D)Pyrimidine-4-One

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Properties Simple | Detailed

Formula C8H10N2OS
IUPAC Name 2-methyl-1,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-3-ium-4-one
Molecular Mass 182.243 g·mol−1
Heat of Formation -78.4 ± 16.7 kJ·mol−1
Dipole Moment 8.46 ± 1.08 D
Volume 206.62 Å 3
Surface Area 199.19 Å 2
HOMO Energy -8.64 ± 0.55 eV
LUMO Energy -0.17 ± eV
Point Group Symmetry C1
Synonyms
  • 2-methyl-1,5,7,8-tetrahydrothiopyrano[3,4-e]pyrimidin-4-one
  • 2-methyl-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidine-4-one
  • drl
  • parp inhibitor xi, dr2313
InChIKey HRYKZAKEAVZGJD-UHFFFAOYSA-N
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