3-[2-(1-adamantylmethylamino)ethylamino]propylsulfanylphosphonic acid pentahydrate

Systemtic Name: 3-[2-(1-adamantylmethylamino)ethylamino]propylsulfanylphosphonic acid pentahydrate Openeye Name: 3-[2-(1-adamantylmethylamino)ethylamino]propylsulfanylphosphonic acid pentahydrate CAS Name: [3-[2-(1-adamantylmethylamino)ethylamino]propylthio]phosphonic acid pentahydrate IUPAC Name: 3-[2-(1-adamantylmethylamino)ethylamino]propylsulfanylphosphonic acid pentahydrate Traditional Name: [3-[2-(1-adamantylmethylamino)ethylamino]propylthio]phosphonic acid pentahydrate Formula: C32H72N4O11P2S2 MolecularWeight: 815.011802

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)CNCCNCCCSP(=O)(O)O.C1C2CC3CC1CC(C2)(C3)CNCCNCCCSP(=O)(O)O.O.O.O.O.O

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)CNCCNCCCSP(=O)(O)O.C1C2CC3CC1CC(C2)(C3)CNCCNCCCSP(=O)(O)O.O.O.O.O.O

InChI

InChI=1S/2C16H31N2O3PS.5H2O/c2*19-22(20,21)23-5-1-2-17-3-4-18-12-16-9-13-6-14(10-16)8-15(7-13)11-16;;;;;/h2*13-15,17-18H,1-12H2,(H2,19,20,21);5*1H2