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

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Properties Simple | Detailed

Formula C18H20N6O4
IUPAC Name (2s,3s,4r,5r)-5-[6-(benzylamino)purine-1,3,7-triium-9-yl]-3,4-dihydroxy-n-methyl-tetrahydrofuran-2-carboxamide
Molecular Mass 384.389 g·mol−1
Heat of Formation -338.0 ± 16.7 kJ·mol−1
Dipole Moment 4.46 ± 1.08 D
Volume 435.25 Å 3
Surface Area 382.2 Å 2
HOMO Energy -8.85 ± 0.55 eV
LUMO Energy -0.48 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4r,5r)-3,4-dihydroxy-n-methyl-5-[6-(phenylmethylamino)-9-purinyl]-2-tetrahydrofurancarboxamide
  • (2s,3s,4r,5r)-3,4-dihydroxy-n-methyl-5-[6-(phenylmethylamino)purin-9-yl]oxolane-2-carboxamide
  • (2s,3s,4r,5r)-3,4-dihydroxy-n-methyl-5-[6-(phenylmethylamino)purin-9-yl]tetrahydrofuran-2-carboxamide
  • (2s,3s,4r,5r)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxy-n-methyl-tetrahydrofuran-2-carboxamide
  • 5'-(n-methylcarboxamido)-n(6)-benzyladenosine
  • 5'-nmc-n(6)-bzad
  • n(6)-benzyladenosine-5'-n-methyluronamide
  • pdsp1_000833
  • pdsp2_000820
CAS Number(s)
  • 152918-15-5
InChIKey XZQKRHODUKHITR-MOROJQBDSA-N
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