sodium 2-azanyl-3-[3-[bis(aziridin-1-yl)phosphinothioylamino]phenyl]propanoate hydrate

Systemtic Name: sodium 2-azanyl-3-[3-[bis(aziridin-1-yl)phosphinothioylamino]phenyl]propanoate hydrate Openeye Name: sodium 2-amino-3-[3-[bis(aziridin-1-yl)phosphinothioylamino]phenyl]propanoate hydrate CAS Name: sodium 2-amino-3-[3-[bis(1-aziridinyl)phosphinothioylamino]phenyl]propanoate hydrate IUPAC Name: sodium 2-amino-3-[3-[bis(aziridin-1-yl)phosphinothioylamino]phenyl]propanoate hydrate Traditional Name: sodium 2-amino-3-[3-(diethyleniminothiophosphorylamino)phenyl]propionate hydrate Formula: C13H20N4NaO3PS MolecularWeight: 366.351431

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Descriptors Computed from Structure

Canonical SMILES:

C1CN1P(=S)(NC2=CC=CC(=C2)CC(C(=O)[O-])N)N3CC3.O.[Na+]

Isomeric SMILES

C1CN1P(=S)(NC2=CC=CC(=C2)CC(C(=O)[O-])N)N3CC3.O.[Na+]

InChI

InChI=1S/C13H19N4O2PS.Na.H2O/c14-12(13(18)19)9-10-2-1-3-11(8-10)15-20(21,16-4-5-16)17-6-7-17;;/h1-3,8,12H,4-7,9,14H2,(H,15,21)(H,18,19);;1H2/q;+1;/p-1