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

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Properties Simple | Detailed

Formula C18H18ClIN6O4
IUPAC Name (2s,3s,4r,5r)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purine-1,3,7-triium-9-yl]-3,4-dihydroxy-n-methyl-tetrahydrofuran-2-carboxamide
Molecular Mass 544.731 g·mol−1
Heat of Formation -286.8 ± 16.7 kJ·mol−1
Dipole Moment 5.53 ± 1.08 D
Volume 498.65 Å 3
Surface Area 435.91 Å 2
HOMO Energy -9.05 ± 0.55 eV
LUMO Energy 2.20 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4r,5r)-5-[2-chloro-6-[(3-iodobenzyl)amino]purin-9-yl]-3,4-dihydroxy-n-methyl-tetrahydrofuran-2-carboxamide
  • (2s,3s,4r,5r)-5-[2-chloro-6-[(3-iodophenyl)methylamino]-9-purinyl]-3,4-dihydroxy-n-methyl-2-tetrahydrofurancarboxamide
  • (2s,3s,4r,5r)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-n-methyl-oxolane-2-carboxamide
  • (2s,3s,4r,5r)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-n-methyl-tetrahydrofuran-2-carboxamide
  • (2s,3s,4r,5r)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-n-methyloxolane-2-carboxamide
  • 1-(2-chloro-6-(((3-iodophenyl)methyl)amino)-9h-purin-9-yl)-1-deoxy-n-methyl-beta-d-ribofuranuronamide
  • 2-chloro-n(6)-(3-iodobenzyl)-9-(5-(methylcarbamoyl)-beta-d-ribofuranosyl)adenine
  • 2-chloro-n(6)-(3-iodobenzyl)adenosine-5'-n-methyluronamide
  • 2-chloro-n6-(3-iodobenzyl)-adenosine-5′-n-methyluronamide
  • 2-chloro-n6-(3-iodobenzyl)adenosine-5'-n-methylcarboxamide
  • 2-cl-ib-meca
  • 2cl-ib-meca
  • beta-d-ribofuranuronamide, 1-(2-chloro-6-(((3-iodophenyl)methyl)amino)-9h-purin-9-yl)-1-deoxy-n-methyl-
  • c-ibza-mu
  • cf-102
  • chloro-ib-meca
  • cl-ib-meca
CAS Number(s)
  • 163042-96-4
InChIKey IPSYPUKKXMNCNQ-PFHKOEEOSA-N
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