3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione

Systemtic Name: 3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione Openeye Name: 3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione CAS Name: 3-methyl-7-[3-(2-pyrimidinylthio)propyl]-8-(1-pyrrolidin-1-iumylidene)-5H-purine-2,6-dione IUPAC Name: 3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione Traditional Name: 3-methyl-7-[3-(2-pyrimidylthio)propyl]-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-quinone Formula: C17H22N7O2S+ MolecularWeight: 388.46728

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=NC(=[N+]3CCCC3)N(C2C(=O)NC1=O)CCCSC4=NC=CC=N4

Isomeric SMILES

CN1C2=NC(=[N+]3CCCC3)N(C2C(=O)NC1=O)CCCSC4=NC=CC=N4

InChI

InChI=1S/C17H21N7O2S/c1-22-13-12(14(25)21-17(22)26)24(16(20-13)23-8-2-3-9-23)10-5-11-27-15-18-6-4-7-19-15/h4,6-7,12H,2-3,5,8-11H2,1H3/p+1