1-azanylpropylphosphonic acid; 4-methyl-2-[2-(phosphonoamino)ethanoylamino]pentanoic acid; dihydrate

Systemtic Name: 1-azanylpropylphosphonic acid; 4-methyl-2-[2-(phosphonoamino)ethanoylamino]pentanoic acid; dihydrate Openeye Name: 1-aminopropylphosphonic acid; 4-methyl-2-[[2-(phosphonoamino)acetyl]amino]pentanoic acid; dihydrate CAS Name: 1-aminopropylphosphonic acid; 4-methyl-2-[[1-oxo-2-(phosphonoamino)ethyl]amino]pentanoic acid; dihydrate IUPAC Name: 1-aminopropylphosphonic acid; 4-methyl-2-[[2-(phosphonoamino)acetyl]amino]pentanoic acid; dihydrate Traditional Name: 1-aminopropylphosphonic acid; 4-methyl-2-[[2-(phosphonoamino)acetyl]amino]valeric acid; dihydrate Formula: C11H31N3O11P2 MolecularWeight: 443.324862

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Descriptors Computed from Structure

Canonical SMILES:

CCC(N)P(=O)(O)O.CC(C)CC(C(=O)O)NC(=O)CNP(=O)(O)O.O.O

Isomeric SMILES

CCC(N)P(=O)(O)O.CC(C)CC(C(=O)O)NC(=O)CNP(=O)(O)O.O.O

InChI

InChI=1S/C8H17N2O6P.C3H10NO3P.2H2O/c1-5(2)3-6(8(12)13)10-7(11)4-9-17(14,15)16;1-2-3(4)8(5,6)7;;/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)(H3,9,14,15,16);3H,2,4H2,1H3,(H2,5,6,7);2*1H2