3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 3-azanyl-4-chloranyl-benzoate

Systemtic Name: 3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 3-azanyl-4-chloranyl-benzoate Openeye Name: 3-(3,7-dimethyl-2,6-dioxo-purin-1-yl)propyl 3-amino-4-chloro-benzoate CAS Name: 3-amino-4-chlorobenzoic acid 3-(3,7-dimethyl-2,6-dioxo-1-purinyl)propyl ester IUPAC Name: 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 3-amino-4-chlorobenzoate Traditional Name: 3-amino-4-chloro-benzoic acid 3-(2,6-diketo-3,7-dimethyl-purin-1-yl)propyl ester Formula: C17H18ClN5O4 MolecularWeight: 391.80892

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H18ClN5O4/c1-21-9-20-14-13(21)15(24)23(17(26)22(14)2)6-3-7-27-16(25)10-4-5-11(18)12(19)8-10/h4-5,8-9H,3,6-7,19H2,1-2H3