4-Amino-6-Bromo-7-(β-L-Xylofuranosyl)-7H-Pyrrolo[2,3-D]Pyrimidine-5-Carboxamide

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Properties Simple | Detailed

Formula C12H15BrN5O5
IUPAC Name 4-amino-6-bromo-7-[(2s,3s,4s,5s)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrrolo[2,3-d]pyrimidine-1,3-diium-4a-ide-5-carboxamide
Molecular Mass 389.182 g·mol−1
Heat of Formation -682.9 ± 16.7 kJ·mol−1
Dipole Moment 5.48 ± 1.08 D
Volume 359.89 Å 3
Surface Area 305.93 Å 2
HOMO Energy -9.05 ± 0.55 eV
LUMO Energy -0.86 ± eV
Point Group Symmetry C1
Synonyms
  • 4-amino-6-bromo-7-[(2s,3s,4s,5s)-3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]-5-pyrrolo[4,5-e]pyrimidinecarboxamide
  • 4-amino-6-bromo-7-[(2s,3s,4s,5s)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrrolo[4,5-e]pyrimidine-5-carboxamide
  • 4-amino-6-bromo-7-[(2s,3s,4s,5s)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]pyrrolo[4,5-e]pyrimidine-5-carboxamide
InChIKey DMXIHKQKBYZIHM-YJMZUNRSSA-N
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Elements H C O Br N