hydroxy-[[phosphonomethyl(propan-2-yl)azaniumyl]methyl]phosphinate

C5H15NO6P2 — CID 139071585

IUPAChydroxy-[[phosphonomethyl(propan-2-yl)azaniumyl]methyl]phosphinate
SMILESCC(C)[NH+](CP(=O)([O-])O)CP(=O)(O)O
InChIInChI=1S/C5H15NO6P2/c1-5(2)6(3-13(7,8)9)4-14(10,11)12/h5H,3-4H2,1-2H3,(H2,7,8,9)(H2,10,11,12)
InChIKeyMOJRXHQNPURCNP-UHFFFAOYSA-N
MW247.12 g/mol
LogP-2.08
Rot. Bonds5

About hydroxy-[[phosphonomethyl(propan-2-yl)azaniumyl]methyl]phosphinate

hydroxy-[[phosphonomethyl(propan-2-yl)azaniumyl]methyl]phosphinate (PubChem CID 139071585) has the molecular formula C5H15NO6P2 and a molecular weight of 247.12 g/mol. Its IUPAC name is hydroxy-[[phosphonomethyl(propan-2-yl)azaniumyl]methyl]phosphinate.

Molecular Properties

Compound Namehydroxy-[[phosphonomethyl(propan-2-yl)azaniumyl]methyl]phosphinate
PubChem CID139071585
Molecular FormulaC5H15NO6P2
Molecular Weight247.12 g/mol
Exact Mass247.04
IUPAC Namehydroxy-[[phosphonomethyl(propan-2-yl)azaniumyl]methyl]phosphinate
SMILESCC(C)[NH+](CP(=O)([O-])O)CP(=O)(O)O
InChIInChI=1S/C5H15NO6P2/c1-5(2)6(3-13(7,8)9)4-14(10,11)12/h5H,3-4H2,1-2H3,(H2,7,8,9)(H2,10,11,12)
InChIKeyMOJRXHQNPURCNP-UHFFFAOYSA-N
XLogP-2.08
TPSA122.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.12
LogP ≤ 5-2.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydroxy-[[phosphonomethyl(propan-2-yl)azaniumyl]methyl]phosphinate?
The IUPAC name of hydroxy-[[phosphonomethyl(propan-2-yl)azaniumyl]methyl]phosphinate (CID 139071585) is hydroxy-[[phosphonomethyl(propan-2-yl)azaniumyl]methyl]phosphinate.
What is the SMILES notation for hydroxy-[[phosphonomethyl(propan-2-yl)azaniumyl]methyl]phosphinate?
The canonical SMILES for hydroxy-[[phosphonomethyl(propan-2-yl)azaniumyl]methyl]phosphinate is CC(C)[NH+](CP(=O)([O-])O)CP(=O)(O)O.
What is the InChIKey of hydroxy-[[phosphonomethyl(propan-2-yl)azaniumyl]methyl]phosphinate?
The InChIKey is MOJRXHQNPURCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H15NO6P2/c1-5(2)6(3-13(7,8)9)4-14(10,11)12/h5H,3-4H2,1-2H3,(H2,7,8,9)(H2,10,11,12).
What are the key properties of hydroxy-[[phosphonomethyl(propan-2-yl)azaniumyl]methyl]phosphinate?
hydroxy-[[phosphonomethyl(propan-2-yl)azaniumyl]methyl]phosphinate has a molecular weight of 247.12 g/mol, XLogP of -2.08, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[[phosphonomethyl(propan-2-yl)azaniumyl]methyl]phosphinate is sourced from PubChem (CID 139071585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).