(1S,2S)-2-[(1S)-1-Amino-1-Carboxy-2-(2,6-Dioxo-1,2,3,6-Tetrahydro-9H-Purin-9-Yl)Ethyl]Cyclopropanecarboxylic Acid

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Properties Simple | Detailed

Formula C12H14N5O6
IUPAC Name (1s,2s)-2-[(1s)-1-amino-1-carboxy-2-(2,6-dioxo-3h-purin-7-ium-4-id-9-yl)ethyl]cyclopropanecarboxylic acid
Molecular Mass 324.269 g·mol−1
Heat of Formation -804.1 ± 16.7 kJ·mol−1
Dipole Moment 5.91 ± 1.08 D
Volume 348.36 Å 3
Surface Area 296.11 Å 2
HOMO Energy -9.61 ± 0.55 eV
LUMO Energy -0.73 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,2s)-2-[(1s)-1-amino-1-[(2,6-diketo-3h-purin-9-yl)methyl]-2-hydroxy-2-keto-ethyl]cyclopropane-1-carboxylic acid
  • (1s,2s)-2-[(1s)-1-amino-1-[(2,6-dioxo-3h-purin-9-yl)methyl]-2-hydroxy-2-oxo-ethyl]cyclopropane-1-carboxylic acid
  • (1s,2s)-2-[(1s)-1-amino-1-[(2,6-dioxo-3h-purin-9-yl)methyl]-2-hydroxy-2-oxoethyl]-1-cyclopropanecarboxylic acid
  • (1s,2s)-2-[(2s)-2-amino-3-(2,6-dioxo-3h-purin-9-yl)-1-hydroxy-1-oxo-propan-2-yl]cyclopropane-1-carboxylic acid
  • (1s,2s)-2-[(2s)-2-amino-3-(2,6-dioxo-3h-purin-9-yl)-1-hydroxy-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid
  • ly341495
InChIKey GTVQXKHWYDSDNM-JRHNIRLTSA-N
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