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CHEBI:45941 - 1-azepan-1-yl-2-phenyl-2-(4-thioxo-1,4-dihydropyrazolo[3,4-d]pyrimidin-5-yl)ethanone adduct

Default Structure
ChEBI IDCHEBI:45941
ChEBI Name1-azepan-1-yl-2-phenyl-2-(4-thioxo-1,4-dihydropyrazolo[3,4-d]pyrimidin-5-yl)ethanone adduct
Stars
ASCII Name1-azepan-1-yl-2-phenyl-2-(4-thioxo-1,4-dihydropyrazolo[3,4-d]pyrimidin-5-yl)ethanone adduct
Last Modified6 February 2008
DownloadsMolfile
FormulaC40H44N12O15P2S
Net Charge-4
Average Mass1026.876
Monoisotopic Mass1026.22670
SMILES[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2C([H])=C([H])[C@]([H])(n3nc4nc([H])n([C@]([H])(C(=O)N5C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C5([H])[H])c5c([H])c([H])c([H])c([H])c5[H])c(=S)c4c3[H])C(C(=O)N([H])[H])=C2[H])O[C@]1([H])C([H])([H])O[P@](=O)([O-])O[P@@](=O)([O-])OC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)[C@]([H])([O-])[C@]1([H])[O-]
InChIInChI=1S/C40H46N12O15P2S/c41-33-27-36(44-18-43-33)51(19-45-27)39-32(56)30(54)26(66-39)17-64-69(61,62)67-68(59,60)63-16-25-29(53)31(55)38(65-25)49-13-10-24(22(14-49)34(42)57)52-15-23-35(47-52)46-20-50(40(23)70)28(21-8-4-3-5-9-21)37(58)48-11-6-1-2-7-12-48/h3-5,8-10,13-15,18-20,24-26,28-32,38-39,53,55H,1-2,6-7,11-12,16-17H2,(H2,42,57)(H,59,60)(H,61,62)(H2,41,43,44)/q-2/p-2/t24-,25+,26+,28-,29+,30+,31+,32+,38+,39+/m0/s1
InChIKeyXHBACRZQFHLVAV-LFFSAXSQSA-L
ChEBI Ontology
Outgoing Relation(s)
1-azepan-1-yl-2-phenyl-2-(4-thioxo-1,4-dihydropyrazolo[3,4-d]pyrimidin-5-yl)ethanone adduct (CHEBI:45941) is a azepanes (CHEBI:46986)
1-azepan-1-yl-2-phenyl-2-(4-thioxo-1,4-dihydropyrazolo[3,4-d]pyrimidin-5-yl)ethanone adduct (CHEBI:45941) is a pyrazolopyrimidine (CHEBI:38669)
Synonym  Source
1-AZEPAN-1-YL-2-PHENYL-2-(4-THIOXO-1,4-DIHYDRO-PYRAZOLO[3,4-D]PYRIMIDIN-5-YL)ETHANONE ADDUCTPDBeChem
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