(2S,3S,4R,5R)-3,4-Dihydroxy-5-{6-[(3-Isothiocyanatobenzyl)Amino]-9H-Purin-9-Yl}-N-Methyltetrahydro-2-Furancarboxamide

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Properties Simple | Detailed

Formula C19H19N7O4S
IUPAC Name (2s,3s,4r,5r)-3,4-dihydroxy-5-[6-[(3-isothiocyanatophenyl)methylamino]purin-9-yl]-n-methyl-tetrahydrofuran-2-carboxamide
Molecular Mass 441.464 g·mol−1
Heat of Formation -191.9 ± 16.7 kJ·mol−1
Dipole Moment 1.20 ± 1.08 D
Volume 494.11 Å 3
Surface Area 417.21 Å 2
HOMO Energy -8.97 ± 0.55 eV
LUMO Energy -1.60 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4r,5r)-3,4-dihydroxy-5-[6-[(3-isothiocyanatobenzyl)amino]purin-9-yl]-n-methyl-tetrahydrofuran-2-carboxamide
  • (2s,3s,4r,5r)-3,4-dihydroxy-5-[6-[(3-isothiocyanatophenyl)methylamino]-9-purinyl]-n-methyl-2-tetrahydrofurancarboxamide
  • (2s,3s,4r,5r)-3,4-dihydroxy-5-[6-[(3-isothiocyanatophenyl)methylamino]purin-9-yl]-n-methyl-oxolane-2-carboxamide
  • (2s,3s,4r,5r)-3,4-dihydroxy-5-[6-[(3-isothiocyanatophenyl)methylamino]purin-9-yl]-n-methyl-tetrahydrofuran-2-carboxamide
  • (2s,3s,4r,5r)-3,4-dihydroxy-5-[6-[(3-isothiocyanatophenyl)methylamino]purin-9-yl]-n-methyloxolane-2-carboxamide
  • ibamun
  • n(6)-(3-isothiocyanatobenzyl)adenosine-5'-n-methyluronamide
CAS Number(s)
  • 157848-36-7
InChIKey LYCXMJPBDIEOMO-QCUYGVNKSA-N
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