7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-methyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione

Systemtic Name: 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-methyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione Openeye Name: 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-methyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione CAS Name: 7-[3-(1,3-benzoxazol-2-ylthio)propyl]-3-methyl-8-(1-pyrrolidin-1-iumylidene)-5H-purine-2,6-dione IUPAC Name: 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-methyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione Traditional Name: 7-[3-(1,3-benzoxazol-2-ylthio)propyl]-3-methyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-quinone Formula: C20H23N6O3S+ MolecularWeight: 427.50002

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=NC(=[N+]3CCCC3)N(C2C(=O)NC1=O)CCCSC4=NC5=CC=CC=C5O4

Isomeric SMILES

CN1C2=NC(=[N+]3CCCC3)N(C2C(=O)NC1=O)CCCSC4=NC5=CC=CC=C5O4

InChI

InChI=1S/C20H22N6O3S/c1-24-16-15(17(27)23-19(24)28)26(18(22-16)25-9-4-5-10-25)11-6-12-30-20-21-13-7-2-3-8-14(13)29-20/h2-3,7-8,15H,4-6,9-12H2,1H3/p+1