[3-(nitrooxymethyl)phenyl] 2-azanyl-5-(carbamothioylamino)pentanoate hydrochloride

Systemtic Name: [3-(nitrooxymethyl)phenyl] 2-azanyl-5-(carbamothioylamino)pentanoate hydrochloride Openeye Name: [3-(nitrooxymethyl)phenyl] 2-amino-5-(carbamothioylamino)pentanoate hydrochloride CAS Name: 2-amino-5-(carbamothioylamino)pentanoic acid [3-(nitrooxymethyl)phenyl] ester hydrochloride IUPAC Name: [3-(nitrooxymethyl)phenyl] 2-amino-5-(carbamothioylamino)pentanoate hydrochloride Traditional Name: 2-amino-5-thioureido-valeric acid [3-(nitrooxymethyl)phenyl] ester hydrochloride Formula: C13H19ClN4O5S MolecularWeight: 378.83176

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)OC(=O)C(CCCNC(=S)N)N)CO[N+](=O)[O-].Cl

Isomeric SMILES

C1=CC(=CC(=C1)OC(=O)C(CCCNC(=S)N)N)CO[N+](=O)[O-].Cl

InChI

InChI=1S/C13H18N4O5S.ClH/c14-11(5-2-6-16-13(15)23)12(18)22-10-4-1-3-9(7-10)8-21-17(19)20;/h1,3-4,7,11H,2,5-6,8,14H2,(H3,15,16,23);1H