[3-[4-methyl-2-[(4-nitrophenyl)amino]-1,3-thiazol-3-ium-3-yl]-1-oxidanyl-1-phosphono-propyl]-oxidanyl-phosphinate dihydrate

Systemtic Name: [3-[4-methyl-2-[(4-nitrophenyl)amino]-1,3-thiazol-3-ium-3-yl]-1-oxidanyl-1-phosphono-propyl]-oxidanyl-phosphinate dihydrate Openeye Name: hydroxy-[1-hydroxy-3-[4-methyl-2-(4-nitroanilino)thiazol-3-ium-3-yl]-1-phosphono-propyl]phosphinate dihydrate CAS Name: hydroxy-[1-hydroxy-3-[4-methyl-2-(4-nitroanilino)-3-thiazol-3-iumyl]-1-phosphonopropyl]phosphinate dihydrate IUPAC Name: hydroxy-[1-hydroxy-3-[4-methyl-2-(4-nitroanilino)-1,3-thiazol-3-ium-3-yl]-1-phosphonopropyl]phosphinate dihydrate Traditional Name: hydroxy-[1-hydroxy-3-[4-methyl-2-(4-nitroanilino)thiazol-3-ium-3-yl]-1-phosphono-propyl]phosphinate dihydrate Formula: C13H21N3O11P2S MolecularWeight: 489.331862

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CSC(=[N+]1CCC(O)(P(=O)(O)O)P(=O)(O)[O-])NC2=CC=C(C=C2)[N+](=O)[O-].O.O

Isomeric SMILES

CC1=CSC(=[N+]1CCC(O)(P(=O)(O)O)P(=O)(O)[O-])NC2=CC=C(C=C2)[N+](=O)[O-].O.O

InChI

InChI=1S/C13H17N3O9P2S.2H2O/c1-9-8-28-12(14-10-2-4-11(5-3-10)16(18)19)15(9)7-6-13(17,26(20,21)22)27(23,24)25;;/h2-5,8,17H,6-7H2,1H3,(H4,20,21,22,23,24,25);2*1H2