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Formula C23H29N7O6
IUPAC Name methyl 4-[3-[6-amino-9-[(2r,3r,4s,5s)-5-(cyclopropylcarbamoyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]purine-1,3,7-triium-2-yl]prop-2-ynyl]piperidine-1-carboxylate
Molecular Mass 499.520 g·mol−1
Heat of Formation -554.7 ± 16.7 kJ·mol−1
Dipole Moment 2.12 ± 1.08 D
Volume 578.6 Å 3
Surface Area 444.86 Å 2
HOMO Energy -9.08 ± 0.55 eV
LUMO Energy -0.91 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[3-[6-amino-9-[(2r,3r,4s,5s)-5-(cyclopropylcarbamoyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylic acid methyl ester
  • 4-[3-[6-amino-9-[(2r,3r,4s,5s)-5-[(cyclopropylamino)-oxomethyl]-3,4-dihydroxy-2-tetrahydrofuranyl]-2-purinyl]prop-2-ynyl]-1-piperidinecarboxylic acid methyl ester
  • methyl 4-[3-[6-amino-9-[(2r,3r,4s,5s)-5-(cyclopropylcarbamoyl)-3,4-dihydroxy-oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
  • methyl 4-[3-[6-amino-9-[(2r,3r,4s,5s)-5-(cyclopropylcarbamoyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
  • methyl 4-[3-[6-amino-9-[(2r,3r,4s,5s)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
InChIKey SQJXTUJMBYVDBB-RQXXJAGISA-N
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