[aminomethyl(phosphonomethoxy)phosphoryl]oxymethylphosphonic acid

C3H12NO9P3 — CID 54475795

IUPAC[aminomethyl(phosphonomethoxy)phosphoryl]oxymethylphosphonic acid
SMILESNCP(=O)(OCP(=O)(O)O)OCP(=O)(O)O
InChIInChI=1S/C3H12NO9P3/c4-1-16(11,12-2-14(5,6)7)13-3-15(8,9)10/h1-4H2,(H2,5,6,7)(H2,8,9,10)
InChIKeyXLMHVLLQSBBIQT-UHFFFAOYSA-N
MW299.05 g/mol
LogP-0.60
Rot. Bonds7

About [aminomethyl(phosphonomethoxy)phosphoryl]oxymethylphosphonic acid

[aminomethyl(phosphonomethoxy)phosphoryl]oxymethylphosphonic acid (PubChem CID 54475795) has the molecular formula C3H12NO9P3 and a molecular weight of 299.05 g/mol. Its IUPAC name is [aminomethyl(phosphonomethoxy)phosphoryl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[aminomethyl(phosphonomethoxy)phosphoryl]oxymethylphosphonic acid
PubChem CID54475795
Molecular FormulaC3H12NO9P3
Molecular Weight299.05 g/mol
Exact Mass298.97
IUPAC Name[aminomethyl(phosphonomethoxy)phosphoryl]oxymethylphosphonic acid
SMILESNCP(=O)(OCP(=O)(O)O)OCP(=O)(O)O
InChIInChI=1S/C3H12NO9P3/c4-1-16(11,12-2-14(5,6)7)13-3-15(8,9)10/h1-4H2,(H2,5,6,7)(H2,8,9,10)
InChIKeyXLMHVLLQSBBIQT-UHFFFAOYSA-N
XLogP-0.60
TPSA176.61 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.05
LogP ≤ 5-0.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

aminomethylphosphonic acid;hydrate
CID 172785575
aminomethylphosphonic acid;azane
CID 173452353
aminomethylphosphonic acid;methanesulfonic acid
CID 173452453
dimethoxyphosphorylmethanamine
CID 13310504
aminomethylphosphonic acid;butane-1,4-diamine
CID 159694397
[(2R)-1-aminopropan-2-yl]oxymethylphosphonic acid
CID 141337782
[aminomethyl(methoxy)phosphoryl]oxymethanamine
CID 174733426
aminomethyl(hydroperoxy)phosphinic acid
CID 142766787
[azanyl(dideuterio)(113C)methyl]phosphonic acid
CID 172990165
phosphorosooxymethylphosphonic acid
CID 57271874
azanide;bis(aminomethyl)phosphinic acid;zinc
CID 6394823
aminomethyl(methyl)phosphinic acid;methylphosphonic acid
CID 158616080

Frequently Asked Questions

What is the IUPAC name of [aminomethyl(phosphonomethoxy)phosphoryl]oxymethylphosphonic acid?
The IUPAC name of [aminomethyl(phosphonomethoxy)phosphoryl]oxymethylphosphonic acid (CID 54475795) is [aminomethyl(phosphonomethoxy)phosphoryl]oxymethylphosphonic acid.
What is the SMILES notation for [aminomethyl(phosphonomethoxy)phosphoryl]oxymethylphosphonic acid?
The canonical SMILES for [aminomethyl(phosphonomethoxy)phosphoryl]oxymethylphosphonic acid is NCP(=O)(OCP(=O)(O)O)OCP(=O)(O)O.
What is the InChIKey of [aminomethyl(phosphonomethoxy)phosphoryl]oxymethylphosphonic acid?
The InChIKey is XLMHVLLQSBBIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H12NO9P3/c4-1-16(11,12-2-14(5,6)7)13-3-15(8,9)10/h1-4H2,(H2,5,6,7)(H2,8,9,10).
What are the key properties of [aminomethyl(phosphonomethoxy)phosphoryl]oxymethylphosphonic acid?
[aminomethyl(phosphonomethoxy)phosphoryl]oxymethylphosphonic acid has a molecular weight of 299.05 g/mol, XLogP of -0.60, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [aminomethyl(phosphonomethoxy)phosphoryl]oxymethylphosphonic acid is sourced from PubChem (CID 54475795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).