Methyl 4-Amino-7-(α-D-Ribofuranosyl)-7H-Pyrrolo[2,3-D]Pyrimidine-5-Carboxylate

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Properties Simple | Detailed

Formula C13H16N4O6
IUPAC Name methyl 4-amino-7-[(2s,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrrolo[2,3-d]pyrimidin-7-ium-5-carboxylate
Molecular Mass 324.289 g·mol−1
Heat of Formation -877.4 ± 16.7 kJ·mol−1
Dipole Moment 0.78 ± 1.08 D
Volume 347.88 Å 3
Surface Area 308.15 Å 2
HOMO Energy -8.87 ± 0.55 eV
LUMO Energy -0.67 ± eV
Point Group Symmetry C1
Synonyms
  • 4-amino-7-[(2s,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]-5-pyrrolo[4,5-e]pyrimidinecarboxylic acid methyl ester
  • 4-amino-7-[(2s,3r,4s,5r)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]pyrrolo[4,5-e]pyrimidine-5-carboxylic acid methyl ester
  • 5-(methoxycarbonyl)tubercidin
  • 7h-pyrrolo(2,3-d)pyrimidine-5-carboxylic acid, 4-amino-7-beta-d-ribofuranosyl-, methyl ester
  • methyl 4-amino-7-[(2s,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrrolo[4,5-e]pyrimidine-5-carboxylate
InChIKey CEZTWGUUIVXSPB-PPSWKLDYSA-N
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