ethyl 2-[[7-butyl-2,6-bis(oxidanylidene)-3-(phenylmethyl)purin-8-yl]methylsulfanyl]ethanoate

Systemtic Name: ethyl 2-[[7-butyl-2,6-bis(oxidanylidene)-3-(phenylmethyl)purin-8-yl]methylsulfanyl]ethanoate Openeye Name: ethyl 2-[(3-benzyl-7-butyl-2,6-dioxo-purin-8-yl)methylsulfanyl]acetate CAS Name: 2-[[7-butyl-2,6-dioxo-3-(phenylmethyl)-8-purinyl]methylthio]acetic acid ethyl ester IUPAC Name: ethyl 2-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methylsulfanyl]acetate Traditional Name: 2-[(3-benzyl-7-butyl-2,6-diketo-purin-8-yl)methylthio]acetic acid ethyl ester Formula: C21H26N4O4S MolecularWeight: 430.52054

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSCC(=O)OCC

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSCC(=O)OCC

InChI

InChI=1S/C21H26N4O4S/c1-3-5-11-24-16(13-30-14-17(26)29-4-2)22-19-18(24)20(27)23-21(28)25(19)12-15-9-7-6-8-10-15/h6-10H,3-5,11-14H2,1-2H3,(H,23,27,28)