3-({3-[(2S)-2-Amino-2-Carboxyethyl]-5-Methyl-2,6-Dioxo-3,6-Dihydro-1(2H)-Pyrimidinyl}Methyl)-4,5-Dibromo-2-Thiophenecarboxylic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C14H13Br2N3O6S++
IUPAC Name 3-[[3-[(2s)-2-amino-2-carboxy-ethyl]-5-methyl-2,6-dioxo-pyrimidin-3-ium-5-id-1-yl]methyl]-4,5-dibromo-thiophen-1-ium-5-ylium-2-carboxylic acid
Molecular Mass 511.143 g·mol−1
Heat of Formation -915.3 ± 16.7 kJ·mol−1
Dipole Moment 4.39 ± 1.08 D
Volume 429.15 Å 3
Surface Area 351.98 Å 2
HOMO Energy -9.17 ± 0.55 eV
LUMO Energy -1.41 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[[3-[(2s)-2-amino-3-hydroxy-3-keto-propyl]-2,6-diketo-5-methyl-pyrimidin-1-yl]methyl]-4,5-dibromo-2-thenoic acid
  • 3-[[3-[(2s)-2-amino-3-hydroxy-3-oxo-propyl]-5-methyl-2,6-dioxo-pyrimidin-1-yl]methyl]-4,5-dibromo-thiophene-2-carboxylic acid
  • 3-[[3-[(2s)-2-amino-3-hydroxy-3-oxopropyl]-5-methyl-2,6-dioxo-1-pyrimidinyl]methyl]-4,5-dibromo-2-thiophenecarboxylic acid
InChIKey VDFYFXPYXBDMBE-ZETCQYMHSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements C H O N S Br