(1S)-1,4-Anhydro-1-[7-Oxo(1,6-~2~H_2_)-6,7-Dihydro-1H-Pyrazolo[4,3-D]Pyrimidin-3-Yl]-D-(O~2~,O~3~,O~5~-~2~H_3_)Ribitol

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Properties Simple | Detailed

Formula C10H12N4O5
IUPAC Name 3-[(2s,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4h-pyrazolo[4,3-d]pyrimidine-2,6-diium-3-ylium-7-one
Molecular Mass 268.226 g·mol−1
Heat of Formation -558.6 ± 16.7 kJ·mol−1
Dipole Moment 5.61 ± 1.08 D
Volume 286.13 Å 3
Surface Area 259.45 Å 2
HOMO Energy -9.54 ± 0.55 eV
LUMO Energy -0.89 ± eV
Point Group Symmetry C1
InChIKey MTCJZZBQNCXKAP-PQZFFIDOSA-N
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