(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyl-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-N-[(3-methoxy-4-oxidanyl-phenyl)methyl]-2,3-bis(oxidanyl)cyclopentane-1-carboxamide

Systemtic Name: (1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyl-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-N-[(3-methoxy-4-oxidanyl-phenyl)methyl]-2,3-bis(oxidanyl)cyclopentane-1-carboxamide Openeye Name: (1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyl-triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-[(4-hydroxy-3-methoxy-phenyl)methyl]cyclopentanecarboxamide CAS Name: (1S,2R,3S,4R)-4-[7-(butylamino)-5-(propylthio)-3-triazolo[4,5-d]pyrimidinyl]-2,3-dihydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-1-cyclopentanecarboxamide IUPAC Name: (1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]cyclopentane-1-carboxamide Traditional Name: (1S,2R,3S,4R)-4-[7-(butylamino)-5-(propylthio)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-vanillyl-cyclopentanecarboxamide Formula: C25H35N7O5S MolecularWeight: 545.6543

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC1=NC(=NC2=C1N=NN2C3CC(C(C3O)O)C(=O)NCC4=CC(=C(C=C4)O)OC)SCCC

Isomeric SMILES

CCCCNC1=NC(=NC2=C1N=NN2[C@@H]3C[C@@H]([C@H]([C@H]3O)O)C(=O)NCC4=CC(=C(C=C4)O)OC)SCCC

InChI

InChI=1S/C25H35N7O5S/c1-4-6-9-26-22-19-23(29-25(28-22)38-10-5-2)32(31-30-19)16-12-15(20(34)21(16)35)24(36)27-13-14-7-8-17(33)18(11-14)37-3/h7-8,11,15-16,20-21,33-35H,4-6,9-10,12-13H2,1-3H3,(H,27,36)(H,26,28,29)/t15-,16+,20+,21-/m0/s1