3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-8-morpholin-4-ium-4-ylidene-5H-purine-2,6-dione

Systemtic Name: 3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-8-morpholin-4-ium-4-ylidene-5H-purine-2,6-dione Openeye Name: 3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-8-morpholin-4-ium-4-ylidene-5H-purine-2,6-dione CAS Name: 3-methyl-7-[3-[(4-methyl-2-pyrimidinyl)thio]propyl]-8-(4-morpholin-4-iumylidene)-5H-purine-2,6-dione IUPAC Name: 3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-8-morpholin-4-ium-4-ylidene-5H-purine-2,6-dione Traditional Name: 3-methyl-7-[3-[(4-methylpyrimidin-2-yl)thio]propyl]-8-morpholin-4-ium-4-ylidene-5H-purine-2,6-quinone Formula: C18H24N7O3S+ MolecularWeight: 418.49326

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC=C1)SCCCN2C3C(=O)NC(=O)N(C3=NC2=[N+]4CCOCC4)C

Isomeric SMILES

CC1=NC(=NC=C1)SCCCN2C3C(=O)NC(=O)N(C3=NC2=[N+]4CCOCC4)C

InChI

InChI=1S/C18H23N7O3S/c1-12-4-5-19-16(20-12)29-11-3-6-25-13-14(23(2)18(27)22-15(13)26)21-17(25)24-7-9-28-10-8-24/h4-5,13H,3,6-11H2,1-2H3/p+1