1-methyl-3-pentyl-9-(phenylmethyl)-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione

Systemtic Name: 1-methyl-3-pentyl-9-(phenylmethyl)-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione Openeye Name: 9-benzyl-1-methyl-3-pentyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione CAS Name: 1-methyl-3-pentyl-9-(phenylmethyl)-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione IUPAC Name: 9-benzyl-1-methyl-3-pentyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione Traditional Name: 3-amyl-9-benzyl-1-methyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-quinone Formula: C21H28N5O2+ MolecularWeight: 382.47932

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C(=O)C2=C(NC3=[N+](CCCN23)CC4=CC=CC=C4)N(C1=O)C

Isomeric SMILES

CCCCCN1C(=O)C2=C(NC3=[N+](CCCN23)CC4=CC=CC=C4)N(C1=O)C

InChI

InChI=1S/C21H27N5O2/c1-3-4-8-13-26-19(27)17-18(23(2)21(26)28)22-20-24(12-9-14-25(17)20)15-16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3/p+1