(4S,5R)-3-methyl-7-[(4-nitrophenyl)methyl]-5,9-dihydro-4H-purin-7-ium-2,6-dione

Systemtic Name: (4S,5R)-3-methyl-7-[(4-nitrophenyl)methyl]-5,9-dihydro-4H-purin-7-ium-2,6-dione Openeye Name: (4S,5R)-3-methyl-7-[(4-nitrophenyl)methyl]-5,9-dihydro-4H-purin-7-ium-2,6-dione CAS Name: (4S,5R)-3-methyl-7-[(4-nitrophenyl)methyl]-5,9-dihydro-4H-purin-7-ium-2,6-dione IUPAC Name: (4S,5R)-3-methyl-7-[(4-nitrophenyl)methyl]-5,9-dihydro-4H-purin-7-ium-2,6-dione Traditional Name: (4S,5R)-3-methyl-7-(4-nitrobenzyl)-5,9-dihydro-4H-purin-7-ium-2,6-quinone Formula: C13H14N5O4+ MolecularWeight: 304.28136

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2C(C(=O)NC1=O)[N+](=CN2)CC3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CN1[C@H]2[C@H](C(=O)NC1=O)[N+](=CN2)CC3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C13H13N5O4/c1-16-11-10(12(19)15-13(16)20)17(7-14-11)6-8-2-4-9(5-3-8)18(21)22/h2-5,7,10-11H,6H2,1H3,(H,15,19,20)/p+1/t10-,11+/m1/s1