8-bromanyl-3-methyl-7-[3-[3-methyl-2,6-bis(oxidanylidene)-7-prop-2-enyl-purin-8-yl]sulfanylpropyl]purine-2,6-dione

Systemtic Name: 8-bromanyl-3-methyl-7-[3-[3-methyl-2,6-bis(oxidanylidene)-7-prop-2-enyl-purin-8-yl]sulfanylpropyl]purine-2,6-dione Openeye Name: 7-[3-(7-allyl-3-methyl-2,6-dioxo-purin-8-yl)sulfanylpropyl]-8-bromo-3-methyl-purine-2,6-dione CAS Name: 8-bromo-3-methyl-7-[3-[(3-methyl-2,6-dioxo-7-prop-2-enyl-8-purinyl)thio]propyl]purine-2,6-dione IUPAC Name: 8-bromo-3-methyl-7-[3-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylpropyl]purine-2,6-dione Traditional Name: 7-[3-[(7-allyl-2,6-diketo-3-methyl-purin-8-yl)thio]propyl]-8-bromo-3-methyl-xanthine Formula: C18H19BrN8O4S MolecularWeight: 523.36366

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CCCSC3=NC4=C(N3CC=C)C(=O)NC(=O)N4C

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CCCSC3=NC4=C(N3CC=C)C(=O)NC(=O)N4C

InChI

InChI=1S/C18H19BrN8O4S/c1-4-6-27-10-12(25(3)17(31)23-14(10)29)21-18(27)32-8-5-7-26-9-11(20-15(26)19)24(2)16(30)22-13(9)28/h4H,1,5-8H2,2-3H3,(H,22,28,30)(H,23,29,31)