5-(3,7-Dimethyl-2,6-Dioxo-2,3,6,7-Tetrahydro-1H-Purin-1-Yl)Pentanoic Acid

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Properties Simple | Detailed

Formula C12H16N4O4
IUPAC Name 5-(3,7-dimethyl-2,6-dioxo-purin-1-yl)pentanoic acid
Molecular Mass 280.280 g·mol−1
Heat of Formation -637.3 ± 16.7 kJ·mol−1
Dipole Moment 4.83 ± 1.08 D
Volume 324.06 Å 3
Surface Area 299.31 Å 2
HOMO Energy -9.06 ± 0.55 eV
LUMO Energy -0.84 ± eV
Point Group Symmetry C1
Synonyms
  • 1-(4'-carboxybutyl)-3,7-dimethylxanthine
  • 1h-purine-1-pentanoic acid, 2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-
  • 5-(2,6-diketo-3,7-dimethyl-purin-1-yl)valeric acid
  • 5-(3,7-dimethyl-2,6-dioxo-1-purinyl)pentanoic acid
  • 5-(3,7-dimethyl-2,6-dioxo-purin-1-yl)pentanoic acid
  • 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoic acid
  • cb-dmx
CAS Number(s)
  • 38975-44-9
InChIKey JDMFPLGXRUJOTC-UHFFFAOYSA-N
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