3-methyl-8-[3-methyl-2,6-bis(oxidanylidene)-7-pentyl-purin-8-yl]sulfanyl-7-pentyl-purine-2,6-dione

Systemtic Name: 3-methyl-8-[3-methyl-2,6-bis(oxidanylidene)-7-pentyl-purin-8-yl]sulfanyl-7-pentyl-purine-2,6-dione Openeye Name: 3-methyl-8-(3-methyl-2,6-dioxo-7-pentyl-purin-8-yl)sulfanyl-7-pentyl-purine-2,6-dione CAS Name: 3-methyl-8-[(3-methyl-2,6-dioxo-7-pentyl-8-purinyl)thio]-7-pentylpurine-2,6-dione IUPAC Name: 3-methyl-8-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanyl-7-pentylpurine-2,6-dione Traditional Name: 7-amyl-8-[(7-amyl-2,6-diketo-3-methyl-purin-8-yl)thio]-3-methyl-xanthine Formula: C22H30N8O4S MolecularWeight: 502.5898

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C2=C(N=C1SC3=NC4=C(N3CCCCC)C(=O)NC(=O)N4C)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCN1C2=C(N=C1SC3=NC4=C(N3CCCCC)C(=O)NC(=O)N4C)N(C(=O)NC2=O)C

InChI

InChI=1S/C22H30N8O4S/c1-5-7-9-11-29-13-15(27(3)19(33)25-17(13)31)23-21(29)35-22-24-16-14(30(22)12-10-8-6-2)18(32)26-20(34)28(16)4/h5-12H2,1-4H3,(H,25,31,33)(H,26,32,34)