3-butan-2-yl-3-methyl-8-[1-(phenylmethyl)pyrazol-4-yl]-9H-purin-3-ium-2,6-dione

Systemtic Name: 3-butan-2-yl-3-methyl-8-[1-(phenylmethyl)pyrazol-4-yl]-9H-purin-3-ium-2,6-dione Openeye Name: 8-(1-benzylpyrazol-4-yl)-3-methyl-3-sec-butyl-9H-purin-3-ium-2,6-dione CAS Name: 3-butan-2-yl-3-methyl-8-[1-(phenylmethyl)-4-pyrazolyl]-9H-purin-3-ium-2,6-dione IUPAC Name: 8-(1-benzylpyrazol-4-yl)-3-butan-2-yl-3-methyl-9H-purin-3-ium-2,6-dione Traditional Name: 8-(1-benzylpyrazol-4-yl)-3-methyl-3-sec-butyl-9H-purin-3-ium-2,6-quinone Formula: C20H23N6O2+ MolecularWeight: 379.43562

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)[N+]1(C2=C(C(=O)NC1=O)N=C(N2)C3=CN(N=C3)CC4=CC=CC=C4)C

Isomeric SMILES

CCC(C)[N+]1(C2=C(C(=O)NC1=O)N=C(N2)C3=CN(N=C3)CC4=CC=CC=C4)C

InChI

InChI=1S/C20H22N6O2/c1-4-13(2)26(3)18-16(19(27)24-20(26)28)22-17(23-18)15-10-21-25(12-15)11-14-8-6-5-7-9-14/h5-10,12-13H,4,11H2,1-3H3,(H-,22,23,24,27,28)/p+1