4-Oxo-1-(β-D-Ribofuranosyl)-2,4-Dihydro-1H-Pyrazolo[3,4-D]Pyrimidine-3-Carbothioamide

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Properties Simple | Detailed

Formula C11H13N5O5S
IUPAC Name 1-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-oxo-pyrazolo[3,4-d]pyrimidine-1,2,5,7-tetraium-3-carbothioamide
Molecular Mass 327.316 g·mol−1
Heat of Formation -464.8 ± 16.7 kJ·mol−1
Dipole Moment 4.70 ± 1.08 D
Volume 336.51 Å 3
Surface Area 284.75 Å 2
HOMO Energy -9.34 ± 0.55 eV
LUMO Energy 0.84 ± eV
Point Group Symmetry C1
Synonyms
  • 1-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]-4-oxo-2h-pyrazolo[5,4-d]pyrimidine-3-carbothioamide
  • 1-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2h-pyrazolo[5,4-d]pyrimidine-3-carbothioamide
  • 1-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-oxo-2h-pyrazolo[5,4-d]pyrimidine-3-carbothioamide
  • 1-[(2r,3r,4s,5r)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-4-keto-2h-pyrazolo[5,4-d]pyrimidine-3-carbothioamide
  • 1h-pyrazolo(3,4-d)pyrimidine-3-carbothioamide, 4,5-dihydro-4-oxo-1-beta-d-ribofuranosyl-
  • 4(5h)-oxo-1-beta-ribofuranosylpyrazolo(3,4-d)pyrimidine-3-thiocarboxamide
  • n 10169
  • n10169
CAS Number(s)
  • 90914-47-9
InChIKey ZNBVSKUVMSKZBR-BBBNYMBOSA-N
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