dimethyl 2-[2-(2-azanyl-6-chloranyl-7H-purin-9-ium-9-yl)ethyl]propanedioate

Systemtic Name: dimethyl 2-[2-(2-azanyl-6-chloranyl-7H-purin-9-ium-9-yl)ethyl]propanedioate Openeye Name: dimethyl 2-[2-(2-amino-6-chloro-7H-purin-9-ium-9-yl)ethyl]propanedioate CAS Name: 2-[2-(2-amino-6-chloro-7H-purin-9-ium-9-yl)ethyl]propanedioic acid dimethyl ester IUPAC Name: dimethyl 2-[2-(2-amino-6-chloro-7H-purin-9-ium-9-yl)ethyl]propanedioate Traditional Name: 2-[2-(2-amino-6-chloro-7H-purin-9-ium-9-yl)ethyl]malonic acid dimethyl ester Formula: C12H15ClN5O4+ MolecularWeight: 328.7316

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC[N+]1=CNC2=C1N=C(N=C2Cl)N)C(=O)OC

Isomeric SMILES

COC(=O)C(CC[N+]1=CNC2=C1N=C(N=C2Cl)N)C(=O)OC

InChI

InChI=1S/C12H14ClN5O4/c1-21-10(19)6(11(20)22-2)3-4-18-5-15-7-8(13)16-12(14)17-9(7)18/h5-6H,3-4H2,1-2H3,(H2,14,16,17)/p+1