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

Systemtic Name: 1-[(4-azanyl-1,2-dimethyl-pyrimidin-1-ium-5-yl)methyl]-3,7-dihydropurine-2,6-dione Openeye Name: 1-[(4-amino-1,2-dimethyl-pyrimidin-1-ium-5-yl)methyl]-3,7-dihydropurine-2,6-dione CAS Name: 1-[(4-amino-1,2-dimethyl-5-pyrimidin-1-iumyl)methyl]-3,7-dihydropurine-2,6-dione IUPAC Name: 1-[(4-amino-1,2-dimethylpyrimidin-1-ium-5-yl)methyl]-3,7-dihydropurine-2,6-dione Traditional Name: 1-[(4-amino-1,2-dimethyl-pyrimidin-1-ium-5-yl)methyl]-7H-xanthine Formula: C12H14N7O2+ MolecularWeight: 288.28526

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C=C(C(=N1)N)CN2C(=O)C3=C(NC2=O)N=CN3)C

Isomeric SMILES

CC1=[N+](C=C(C(=N1)N)CN2C(=O)C3=C(NC2=O)N=CN3)C

InChI

InChI=1S/C12H13N7O2/c1-6-16-9(13)7(3-18(6)2)4-19-11(20)8-10(15-5-14-8)17-12(19)21/h3,5,13H,4H2,1-2H3,(H2,14,15,17,20,21)/p+1