(6S,7S)-2-azanyl-6,7-dimethyl-5-(1-octylpyridin-1-ium-3-yl)carbonyl-1,6,7,8-tetrahydropteridin-4-one

Systemtic Name: (6S,7S)-2-azanyl-6,7-dimethyl-5-(1-octylpyridin-1-ium-3-yl)carbonyl-1,6,7,8-tetrahydropteridin-4-one Openeye Name: (6S,7S)-2-amino-6,7-dimethyl-5-(1-octylpyridin-1-ium-3-carbonyl)-1,6,7,8-tetrahydropteridin-4-one CAS Name: (6S,7S)-2-amino-6,7-dimethyl-5-[(1-octyl-3-pyridin-1-iumyl)-oxomethyl]-1,6,7,8-tetrahydropteridin-4-one IUPAC Name: (6S,7S)-2-amino-6,7-dimethyl-5-(1-octylpyridin-1-ium-3-carbonyl)-1,6,7,8-tetrahydropteridin-4-one Traditional Name: (6S,7S)-2-amino-6,7-dimethyl-5-(1-octylpyridin-1-ium-3-carbonyl)-1,6,7,8-tetrahydropteridin-4-one Formula: C22H33N6O2+ MolecularWeight: 413.53642

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC[N+]1=CC=CC(=C1)C(=O)N2C(C(NC3=C2C(=O)N=C(N3)N)C)C

Isomeric SMILES

CCCCCCCC[N+]1=CC=CC(=C1)C(=O)N2[C@H]([C@@H](NC3=C2C(=O)N=C(N3)N)C)C

InChI

InChI=1S/C22H32N6O2/c1-4-5-6-7-8-9-12-27-13-10-11-17(14-27)21(30)28-16(3)15(2)24-19-18(28)20(29)26-22(23)25-19/h10-11,13-16H,4-9,12H2,1-3H3,(H3-,23,24,25,26,29)/p+1/t15-,16-/m0/s1