6-azanylidene-5-(2-carboxyethyl)-7,7-dimethyl-3,4-dihydro-1,2,5-triazepine-3-carboxylic acid dihydrate

Systemtic Name: 6-azanylidene-5-(2-carboxyethyl)-7,7-dimethyl-3,4-dihydro-1,2,5-triazepine-3-carboxylic acid dihydrate Openeye Name: 5-(2-carboxyethyl)-6-imino-7,7-dimethyl-3,4-dihydro-1,2,5-triazepine-3-carboxylic acid dihydrate CAS Name: 5-(2-carboxyethyl)-6-imino-7,7-dimethyl-3,4-dihydro-1,2,5-triazepine-3-carboxylic acid dihydrate IUPAC Name: 5-(2-carboxyethyl)-6-imino-7,7-dimethyl-3,4-dihydro-1,2,5-triazepine-3-carboxylic acid dihydrate Traditional Name: 5-(2-carboxyethyl)-6-imino-7,7-dimethyl-3,4-dihydro-1,2,5-triazepine-3-carboxylic acid dihydrate Formula: C10H20N4O6 MolecularWeight: 292.289

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(=N)N(CC(N=N1)C(=O)O)CCC(=O)O)C.O.O

Isomeric SMILES

CC1(C(=N)N(CC(N=N1)C(=O)O)CCC(=O)O)C.O.O

InChI

InChI=1S/C10H16N4O4.2H2O/c1-10(2)9(11)14(4-3-7(15)16)5-6(8(17)18)12-13-10;;/h6,11H,3-5H2,1-2H3,(H,15,16)(H,17,18);2*1H2