1,3-benzothiazol-2-ylmethyl 4-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]butanoate

Systemtic Name: 1,3-benzothiazol-2-ylmethyl 4-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]butanoate Openeye Name: 1,3-benzothiazol-2-ylmethyl 4-(1,3-dimethyl-2,6-dioxo-purin-7-yl)butanoate CAS Name: 4-(1,3-dimethyl-2,6-dioxo-7-purinyl)butanoic acid 1,3-benzothiazol-2-ylmethyl ester IUPAC Name: 1,3-benzothiazol-2-ylmethyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate Traditional Name: 4-(2,6-diketo-1,3-dimethyl-purin-7-yl)butyric acid 1,3-benzothiazol-2-ylmethyl ester Formula: C19H19N5O4S MolecularWeight: 413.45026

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCC(=O)OCC3=NC4=CC=CC=C4S3

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCC(=O)OCC3=NC4=CC=CC=C4S3

InChI

InChI=1S/C19H19N5O4S/c1-22-17-16(18(26)23(2)19(22)27)24(11-20-17)9-5-8-15(25)28-10-14-21-12-6-3-4-7-13(12)29-14/h3-4,6-7,11H,5,8-10H2,1-2H3