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disodium butoxycarbonylphosphonate ID: ALA90982
Chembl Id: CHEMBL90982
PubChem CID: 13077922
Max Phase: Preclinical
Molecular Formula: C5H9Na2O5P
Molecular Weight: 182.11
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCCOC(=O)P(=O)([O-])[O-].[Na+].[Na+]
Standard InChI: InChI=1S/C5H11O5P.2Na/c1-2-3-4-10-5(6)11(7,8)9;;/h2-4H2,1H3,(H2,7,8,9);;/q;2*+1/p-2
Standard InChI Key: IVYUXZGZJRUCSC-UHFFFAOYSA-L
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 182.11Molecular Weight (Monoisotopic): 182.0344AlogP: 1.10#Rotatable Bonds: 4Polar Surface Area: 83.83Molecular Species: ACIDHBA: 3HBD: 2#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: -0.12CX Basic pKa: ┄CX LogP: 0.52CX LogD: -3.83Aromatic Rings: ┄Heavy Atoms: 11QED Weighted: 0.50Np Likeness Score: 0.27
References 1. Norén JO, Helgstrand E, Johansson NG, Misiorny A, Stening G.. (1983) Synthesis of esters of phosphonoformic acid and their antiherpes activity., 26 (2): [PMID:6298425 ] [10.1021/jm00356a028 ]