1-methyl-3-pentyl-9-(4-phenoxyphenyl)-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione

Systemtic Name: 1-methyl-3-pentyl-9-(4-phenoxyphenyl)-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione Openeye Name: 1-methyl-3-pentyl-9-(4-phenoxyphenyl)-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione CAS Name: 1-methyl-3-pentyl-9-(4-phenoxyphenyl)-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione IUPAC Name: 1-methyl-3-pentyl-9-(4-phenoxyphenyl)-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione Traditional Name: 3-amyl-1-methyl-9-(4-phenoxyphenyl)-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-quinone Formula: C26H30N5O3+ MolecularWeight: 460.5481

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C(=O)C2=C(NC3=[N+]2CCCN3C4=CC=C(C=C4)OC5=CC=CC=C5)N(C1=O)C

Isomeric SMILES

CCCCCN1C(=O)C2=C(NC3=[N+]2CCCN3C4=CC=C(C=C4)OC5=CC=CC=C5)N(C1=O)C

InChI

InChI=1S/C26H29N5O3/c1-3-4-8-16-31-24(32)22-23(28(2)26(31)33)27-25-29(17-9-18-30(22)25)19-12-14-21(15-13-19)34-20-10-6-5-7-11-20/h5-7,10-15H,3-4,8-9,16-18H2,1-2H3/p+1