7-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-3-methyl-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione

Systemtic Name: 7-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-3-methyl-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione Openeye Name: 7-[(2-chloro-6-fluoro-phenyl)methyl]-3-methyl-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione CAS Name: 7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-8-(4-morpholin-4-iumylmethyl)purine-2,6-dione IUPAC Name: 7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione Traditional Name: 7-(2-chloro-6-fluoro-benzyl)-3-methyl-8-(morpholin-4-ium-4-ylmethyl)xanthine Formula: C18H20ClFN5O3+ MolecularWeight: 408.834503

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+]3CCOCC3)CC4=C(C=CC=C4Cl)F

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+]3CCOCC3)CC4=C(C=CC=C4Cl)F

InChI

InChI=1S/C18H19ClFN5O3/c1-23-16-15(17(26)22-18(23)27)25(9-11-12(19)3-2-4-13(11)20)14(21-16)10-24-5-7-28-8-6-24/h2-4H,5-10H2,1H3,(H,22,26,27)/p+1