1-azanylpropylphosphonic acid; 4-methylsulfanyl-2-[2-(phosphonoamino)propanoylamino]butanoic acid; dihydrate

Systemtic Name: 1-azanylpropylphosphonic acid; 4-methylsulfanyl-2-[2-(phosphonoamino)propanoylamino]butanoic acid; dihydrate Openeye Name: 1-aminopropylphosphonic acid; 4-methylsulfanyl-2-[2-(phosphonoamino)propanoylamino]butanoic acid; dihydrate CAS Name: 1-aminopropylphosphonic acid; 4-(methylthio)-2-[[1-oxo-2-(phosphonoamino)propyl]amino]butanoic acid; dihydrate IUPAC Name: 1-aminopropylphosphonic acid; 4-methylsulfanyl-2-[2-(phosphonoamino)propanoylamino]butanoic acid; dihydrate Traditional Name: 1-aminopropylphosphonic acid; 4-(methylthio)-2-[2-(phosphonoamino)propanoylamino]butyric acid; dihydrate Formula: C11H31N3O11P2S MolecularWeight: 475.389862

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Descriptors Computed from Structure

Canonical SMILES:

CCC(N)P(=O)(O)O.CC(C(=O)NC(CCSC)C(=O)O)NP(=O)(O)O.O.O

Isomeric SMILES

CCC(N)P(=O)(O)O.CC(C(=O)NC(CCSC)C(=O)O)NP(=O)(O)O.O.O

InChI

InChI=1S/C8H17N2O6PS.C3H10NO3P.2H2O/c1-5(10-17(14,15)16)7(11)9-6(8(12)13)3-4-18-2;1-2-3(4)8(5,6)7;;/h5-6H,3-4H2,1-2H3,(H,9,11)(H,12,13)(H3,10,14,15,16);3H,2,4H2,1H3,(H2,5,6,7);2*1H2