1,3-dimethyl-7-[(2R)-3-oxidanylidenebutan-2-yl]-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[(2R)-3-oxidanylidenebutan-2-yl]-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-7-[(1R)-1-methyl-2-oxo-propyl]-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione CAS Name: 1,3-dimethyl-7-[(2R)-3-oxobutan-2-yl]-8-[(4-phenyl-1-piperazin-1-iumyl)methyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[(2R)-3-oxobutan-2-yl]-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione Traditional Name: 7-[(1R)-2-keto-1-methyl-propyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]xanthine Formula: C22H29N6O3+ MolecularWeight: 425.50406

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)C)N1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C4=CC=CC=C4

Isomeric SMILES

C[C@H](C(=O)C)N1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C4=CC=CC=C4

InChI

InChI=1S/C22H28N6O3/c1-15(16(2)29)28-18(23-20-19(28)21(30)25(4)22(31)24(20)3)14-26-10-12-27(13-11-26)17-8-6-5-7-9-17/h5-9,15H,10-14H2,1-4H3/p+1/t15-/m1/s1