tetrasodium N-(diphosphonatomethyl)-4-pyrimidin-2-ylsulfanyl-butan-1-amine hydrate

Systemtic Name: tetrasodium N-(diphosphonatomethyl)-4-pyrimidin-2-ylsulfanyl-butan-1-amine hydrate Openeye Name: tetrasodium N-(diphosphonatomethyl)-4-pyrimidin-2-ylsulfanyl-butan-1-amine hydrate CAS Name: tetrasodium N-(diphosphonatomethyl)-4-(2-pyrimidinylthio)-1-butanamine hydrate IUPAC Name: tetrasodium N-(diphosphonatomethyl)-4-pyrimidin-2-ylsulfanylbutan-1-amine hydrate Traditional Name: tetrasodium diphosphonatomethyl-[4-(2-pyrimidylthio)butyl]amine hydrate Formula: C9H15N3Na4O7P2S MolecularWeight: 463.202902

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Descriptors Computed from Structure

Canonical SMILES:

C1=CN=C(N=C1)SCCCCNC(P(=O)([O-])[O-])P(=O)([O-])[O-].O.[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

C1=CN=C(N=C1)SCCCCNC(P(=O)([O-])[O-])P(=O)([O-])[O-].O.[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C9H17N3O6P2S.4Na.H2O/c13-19(14,15)9(20(16,17)18)12-4-1-2-7-21-8-10-5-3-6-11-8;;;;;/h3,5-6,9,12H,1-2,4,7H2,(H2,13,14,15)(H2,16,17,18);;;;;1H2/q;4*+1;/p-4