3-butyl-1-methyl-8-morpholin-4-yl-7-[2-oxidanyl-3-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]propyl]purine-2,6-dione

Systemtic Name: 3-butyl-1-methyl-8-morpholin-4-yl-7-[2-oxidanyl-3-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]propyl]purine-2,6-dione Openeye Name: 3-butyl-7-[2-hydroxy-3-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]propyl]-1-methyl-8-morpholino-purine-2,6-dione CAS Name: 3-butyl-7-[2-hydroxy-3-[4-[3-(phenylthio)propyl]-1-piperazinyl]propyl]-1-methyl-8-(4-morpholinyl)purine-2,6-dione IUPAC Name: 3-butyl-7-[2-hydroxy-3-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]propyl]-1-methyl-8-morpholin-4-ylpurine-2,6-dione Traditional Name: 3-butyl-7-[2-hydroxy-3-[4-[3-(phenylthio)propyl]piperazino]propyl]-1-methyl-8-morpholino-xanthine Formula: C30H45N7O4S MolecularWeight: 599.7878

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCOCC3)CC(CN4CCN(CC4)CCCSC5=CC=CC=C5)O

Isomeric SMILES

CCCCN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCOCC3)CC(CN4CCN(CC4)CCCSC5=CC=CC=C5)O

InChI

InChI=1S/C30H45N7O4S/c1-3-4-12-36-27-26(28(39)32(2)30(36)40)37(29(31-27)35-17-19-41-20-18-35)23-24(38)22-34-15-13-33(14-16-34)11-8-21-42-25-9-6-5-7-10-25/h5-7,9-10,24,38H,3-4,8,11-23H2,1-2H3