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Home> Encyclopedia > Hot Product Listed 5   > 5H-purine-6-carboxamide
604-26-2 structure

5H-purine-6-carboxamide

Iupac Name:(1S,8R,9S,10R,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-1,2,6,7,8,9,11,
12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CAS No.:604-26-2
Molecular Weight:302.451
Molecular Formula:C16H30O2 (isomer)
Names and Identifiers
Synonyms

1H-Purine-6-carboxamide(9CI) 6-carboxamidopurine 7h-purine-6-carboxamide 9h-purin-6-carboxamid 9h-purine-6-carboxamide CHEBI:63088 DTXSID60421959 EPITOPE ID:167470 I14-23817 nsc54481 nsc-54481 purin-6-carbonsaeureamid purin-6-carboxamid purine-6-caboxamide purine-6-carboxamide SCHEMBL1749123 ZINC1685241

Inchi
InChI=1/C20H30O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15-,16-,17-,18-,19-,20-/m0/s1
Canonical Smiles
CC1CC(=O)C=C2C1(C3CCC4(C(C3CC2)CCC4O)C)C
Isomers Smiles
C[C@H]1CC(=O)C=C2[C@]1([C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@@H]4O)C)C
Properties
Refractive Index
1.553
Flash Point
269.9°C
Computational chemical data
  • Molecular Weight:302.451g/mol
  • Molecular Formula:C16H30O2
  • XLogP3-AA:3.8
  • Exact Mass:302.22458
  • Monoisotopic Mass:302.22458
  • Complexity:536
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:7
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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