7-butyl-9-[(4-fluorophenyl)methyl]-1,3-dimethyl-3-oxidanidyl-8-oxidanyl-2H-purino[7,8-a]pyrimidin-3-ium-4,6-dione

Systemtic Name: 7-butyl-9-[(4-fluorophenyl)methyl]-1,3-dimethyl-3-oxidanidyl-8-oxidanyl-2H-purino[7,8-a]pyrimidin-3-ium-4,6-dione Openeye Name: 7-butyl-9-[(4-fluorophenyl)methyl]-8-hydroxy-1,3-dimethyl-3-oxido-2H-purino[7,8-a]pyrimidin-3-ium-4,6-dione CAS Name: 7-butyl-9-[(4-fluorophenyl)methyl]-8-hydroxy-1,3-dimethyl-3-oxido-2H-purino[7,8-a]pyrimidin-3-ium-4,6-dione IUPAC Name: 7-butyl-9-[(4-fluorophenyl)methyl]-8-hydroxy-1,3-dimethyl-3-oxido-2H-purino[7,8-a]pyrimidin-3-ium-4,6-dione Traditional Name: 7-butyl-9-(4-fluorobenzyl)-8-hydroxy-1,3-dimethyl-3-oxido-2H-purino[7,8-a]pyrimidin-3-ium-4,6-quinone Formula: C21H24FN5O4 MolecularWeight: 429.444763

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C(N(C2=NC3=C(N2C1=O)C(=O)[N+](CN3C)(C)[O-])CC4=CC=C(C=C4)F)O

Isomeric SMILES

CCCCC1=C(N(C2=NC3=C(N2C1=O)C(=O)[N+](CN3C)(C)[O-])CC4=CC=C(C=C4)F)O

InChI

InChI=1S/C21H24FN5O4/c1-4-5-6-15-18(28)25(11-13-7-9-14(22)10-8-13)21-23-17-16(26(21)19(15)29)20(30)27(3,31)12-24(17)2/h7-10,28H,4-6,11-12H2,1-3H3