1,7-bis[(4-azanyl-1,2-dimethyl-pyrimidin-1-ium-5-yl)methyl]-3H-purine-2,6-dione

Systemtic Name: 1,7-bis[(4-azanyl-1,2-dimethyl-pyrimidin-1-ium-5-yl)methyl]-3H-purine-2,6-dione Openeye Name: 1,7-bis[(4-amino-1,2-dimethyl-pyrimidin-1-ium-5-yl)methyl]-3H-purine-2,6-dione CAS Name: 1,7-bis[(4-amino-1,2-dimethyl-5-pyrimidin-1-iumyl)methyl]-3H-purine-2,6-dione IUPAC Name: 1,7-bis[(4-amino-1,2-dimethylpyrimidin-1-ium-5-yl)methyl]-3H-purine-2,6-dione Traditional Name: 1,7-bis[(4-amino-1,2-dimethyl-pyrimidin-1-ium-5-yl)methyl]xanthine Formula: C19H24N10O2+2 MolecularWeight: 424.45966

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C=C(C(=N1)N)CN2C=NC3=C2C(=O)N(C(=O)N3)CC4=C[N+](=C(N=C4N)C)C)C

Isomeric SMILES

CC1=[N+](C=C(C(=N1)N)CN2C=NC3=C2C(=O)N(C(=O)N3)CC4=C[N+](=C(N=C4N)C)C)C

InChI

InChI=1S/C19H22N10O2/c1-10-23-15(20)12(5-26(10)3)7-28-9-22-17-14(28)18(30)29(19(31)25-17)8-13-6-27(4)11(2)24-16(13)21/h5-6,9,20-21H,7-8H2,1-4H3,(H,25,30,31)/p+2