7-[(2,4-dichlorophenyl)methyl]-3-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)purine-2,6-dione

Systemtic Name: 7-[(2,4-dichlorophenyl)methyl]-3-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)purine-2,6-dione Openeye Name: 7-[(2,4-dichlorophenyl)methyl]-3-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)purine-2,6-dione CAS Name: 7-[(2,4-dichlorophenyl)methyl]-3-methyl-8-(1-pyrrolidin-1-iumylmethyl)purine-2,6-dione IUPAC Name: 7-[(2,4-dichlorophenyl)methyl]-3-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)purine-2,6-dione Traditional Name: 7-(2,4-dichlorobenzyl)-3-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)xanthine Formula: C18H20Cl2N5O2+ MolecularWeight: 409.2897

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+]3CCCC3)CC4=C(C=C(C=C4)Cl)Cl

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+]3CCCC3)CC4=C(C=C(C=C4)Cl)Cl

InChI

InChI=1S/C18H19Cl2N5O2/c1-23-16-15(17(26)22-18(23)27)25(9-11-4-5-12(19)8-13(11)20)14(21-16)10-24-6-2-3-7-24/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,22,26,27)/p+1