3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 7-chloranyl-1,3-benzodioxole-5-carboxylate

Systemtic Name: 3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 7-chloranyl-1,3-benzodioxole-5-carboxylate Openeye Name: 3-(3,7-dimethyl-2,6-dioxo-purin-1-yl)propyl 7-chloro-1,3-benzodioxole-5-carboxylate CAS Name: 7-chloro-1,3-benzodioxole-5-carboxylic acid 3-(3,7-dimethyl-2,6-dioxo-1-purinyl)propyl ester IUPAC Name: 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 7-chloro-1,3-benzodioxole-5-carboxylate Traditional Name: 7-chloro-piperonylic acid 3-(2,6-diketo-3,7-dimethyl-purin-1-yl)propyl ester Formula: C18H17ClN4O6 MolecularWeight: 420.80378

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCOC(=O)C3=CC4=C(C(=C3)Cl)OCO4

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCOC(=O)C3=CC4=C(C(=C3)Cl)OCO4

InChI

InChI=1S/C18H17ClN4O6/c1-21-8-20-15-13(21)16(24)23(18(26)22(15)2)4-3-5-27-17(25)10-6-11(19)14-12(7-10)28-9-29-14/h6-8H,3-5,9H2,1-2H3