[7-butyl-2,6-bis(oxidanylidene)-3-(phenylmethyl)purin-8-yl]methyl N,N-diethylcarbamodithioate

Systemtic Name: [7-butyl-2,6-bis(oxidanylidene)-3-(phenylmethyl)purin-8-yl]methyl N,N-diethylcarbamodithioate Openeye Name: (3-benzyl-7-butyl-2,6-dioxo-purin-8-yl)methyl N,N-diethylcarbamodithioate CAS Name: N,N-diethylcarbamodithioic acid [7-butyl-2,6-dioxo-3-(phenylmethyl)-8-purinyl]methyl ester IUPAC Name: (3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl N,N-diethylcarbamodithioate Traditional Name: N,N-diethylcarbamodithioic acid (3-benzyl-7-butyl-2,6-diketo-purin-8-yl)methyl ester Formula: C22H29N5O2S2 MolecularWeight: 459.62796

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC(=S)N(CC)CC

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC(=S)N(CC)CC

InChI

InChI=1S/C22H29N5O2S2/c1-4-7-13-26-17(15-31-22(30)25(5-2)6-3)23-19-18(26)20(28)24-21(29)27(19)14-16-11-9-8-10-12-16/h8-12H,4-7,13-15H2,1-3H3,(H,24,28,29)