azanium carboxymethyl hydrogen phosphate

C2H8NO6P — CID 139055162

IUPACazanium carboxymethyl hydrogen phosphate
SMILESO=C(O)COP(=O)([O-])O.[NH4+]
InChIInChI=1S/C2H5O6P.H3N/c3-2(4)1-8-9(5,6)7;/h1H2,(H,3,4)(H2,5,6,7);1H3
InChIKeyPBKZXRHZPVVBGJ-UHFFFAOYSA-N
MW173.06 g/mol
LogP-1.08
Rot. Bonds3

About azanium carboxymethyl hydrogen phosphate

azanium carboxymethyl hydrogen phosphate (PubChem CID 139055162) has the molecular formula C2H8NO6P and a molecular weight of 173.06 g/mol. Its IUPAC name is azanium carboxymethyl hydrogen phosphate.

Molecular Properties

Compound Nameazanium carboxymethyl hydrogen phosphate
PubChem CID139055162
Molecular FormulaC2H8NO6P
Molecular Weight173.06 g/mol
Exact Mass173.01
IUPAC Nameazanium carboxymethyl hydrogen phosphate
SMILESO=C(O)COP(=O)([O-])O.[NH4+]
InChIInChI=1S/C2H5O6P.H3N/c3-2(4)1-8-9(5,6)7;/h1H2,(H,3,4)(H2,5,6,7);1H3
InChIKeyPBKZXRHZPVVBGJ-UHFFFAOYSA-N
XLogP-1.08
TPSA143.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.06
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azanium carboxymethyl hydrogen phosphate?
The IUPAC name of azanium carboxymethyl hydrogen phosphate (CID 139055162) is azanium carboxymethyl hydrogen phosphate.
What is the SMILES notation for azanium carboxymethyl hydrogen phosphate?
The canonical SMILES for azanium carboxymethyl hydrogen phosphate is O=C(O)COP(=O)([O-])O.[NH4+].
What is the InChIKey of azanium carboxymethyl hydrogen phosphate?
The InChIKey is PBKZXRHZPVVBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5O6P.H3N/c3-2(4)1-8-9(5,6)7;/h1H2,(H,3,4)(H2,5,6,7);1H3.
What are the key properties of azanium carboxymethyl hydrogen phosphate?
azanium carboxymethyl hydrogen phosphate has a molecular weight of 173.06 g/mol, XLogP of -1.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium carboxymethyl hydrogen phosphate is sourced from PubChem (CID 139055162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).