(4S,6R)-2-Oxo-6-(Sulfanylmethyl)Hexahydro-4-Pyrimidinecarboxylic Acid

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Properties Simple | Detailed

Formula C6H10N2O3S
IUPAC Name (4s,6r)-2-oxo-6-(sulfanylmethyl)hexahydropyrimidine-4-carboxylic acid
Molecular Mass 190.220 g·mol−1
Heat of Formation -552.5 ± 16.7 kJ·mol−1
Dipole Moment 5.27 ± 1.08 D
Volume 212.4 Å 3
Surface Area 204.88 Å 2
HOMO Energy -9.41 ± 0.55 eV
LUMO Energy -1.09 ± eV
Point Group Symmetry C1
Synonyms
  • (4s,6r)-2-keto-6-(mercaptomethyl)hexahydropyrimidine-4-carboxylic acid
  • (4s,6r)-2-oxo-6-(sulfanylmethyl)-1,3-diazinane-4-carboxylic acid
  • (4s,6r)-2-oxo-6-(sulfanylmethyl)hexahydropyrimidine-4-carboxylic acid
  • (4s,6r)-6-(mercaptomethyl)-2-oxo-4-hexahydropyrimidinecarboxylic acid
  • 4-carboxy-6-(mercaptomethyl)-3,4,5,6-tetrahydropyrimidin-2(1h)-one
  • 4-dmmtpo
  • 4-pyrimidinecarboxylic acid, hexahydro-6-(mercaptomethyl)-2-oxo-, cis-(+-)-
  • hexahydro-6-(mercaptomethyl)-2-oxo-4-pyrimidinecarboxylic acid cis-(+-)-
CAS Number(s)
  • 114132-84-2
InChIKey QBTQEFMFFFMOJH-DMTCNVIQSA-N
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