[3-hydroxy-4-[hydroxy(methyl)phosphoryl]butan-2-yl]-trimethylazanium

C8H21NO3P+ — CID 89457972

IUPAC[3-hydroxy-4-[hydroxy(methyl)phosphoryl]butan-2-yl]-trimethylazanium
SMILESCC(C(O)CP(C)(=O)O)[N+](C)(C)C
InChIInChI=1S/C8H20NO3P/c1-7(9(2,3)4)8(10)6-13(5,11)12/h7-8,10H,6H2,1-5H3/p+1
InChIKeyJVBHKHATDFLMID-UHFFFAOYSA-O
MW210.23 g/mol
LogP0.34
Rot. Bonds4

About [3-hydroxy-4-[hydroxy(methyl)phosphoryl]butan-2-yl]-trimethylazanium

[3-hydroxy-4-[hydroxy(methyl)phosphoryl]butan-2-yl]-trimethylazanium (PubChem CID 89457972) has the molecular formula C8H21NO3P+ and a molecular weight of 210.23 g/mol. Its IUPAC name is [3-hydroxy-4-[hydroxy(methyl)phosphoryl]butan-2-yl]-trimethylazanium.

Molecular Properties

Compound Name[3-hydroxy-4-[hydroxy(methyl)phosphoryl]butan-2-yl]-trimethylazanium
PubChem CID89457972
Molecular FormulaC8H21NO3P+
Molecular Weight210.23 g/mol
Exact Mass210.13
IUPAC Name[3-hydroxy-4-[hydroxy(methyl)phosphoryl]butan-2-yl]-trimethylazanium
SMILESCC(C(O)CP(C)(=O)O)[N+](C)(C)C
InChIInChI=1S/C8H20NO3P/c1-7(9(2,3)4)8(10)6-13(5,11)12/h7-8,10H,6H2,1-5H3/p+1
InChIKeyJVBHKHATDFLMID-UHFFFAOYSA-O
XLogP0.34
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [3-hydroxy-4-[hydroxy(methyl)phosphoryl]butan-2-yl]-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-amino-1-[hydroxy(methyl)phosphoryl]pentan-3-yl]-trimethylazanium
CID 89457971
methyl-(2-methyl-3-oxobutyl)phosphinic acid
CID 59235819
[2-di(propan-2-yl)phosphorylsulfanyl-2-hydroxyethyl]-trimethylazanium iodide
CID 19351587
[(3S)-1-dimethoxyphosphoryl-2-hydroxy-5-methylhexan-3-yl]-trimethylazanium
CID 59271727
[hydroxy(methyl)phosphoryl]methyl-methylphosphinic acid
CID 12654621
1,4-bis(sulfanyl)butane-2,3-diol;phosphoric acid
CID 175430478
bis(2-methylpropyl)phosphinic acid
CID 10233207
sodium;carbanide;methylphosphonic acid
CID 157106296
disodium;acetonitrile;hydrogen phosphate;propan-2-ol
CID 174970061
1-(ethylamino)ethylphosphonic acid
CID 140998645
(2-hydroxy-2-phosphonoethyl)-trimethylazanium
CID 19437707
ethyl(trimethyl)phosphanium;methylphosphonic acid;hydroiodide
CID 175282651

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-[hydroxy(methyl)phosphoryl]butan-2-yl]-trimethylazanium?
The IUPAC name of [3-hydroxy-4-[hydroxy(methyl)phosphoryl]butan-2-yl]-trimethylazanium (CID 89457972) is [3-hydroxy-4-[hydroxy(methyl)phosphoryl]butan-2-yl]-trimethylazanium.
What is the SMILES notation for [3-hydroxy-4-[hydroxy(methyl)phosphoryl]butan-2-yl]-trimethylazanium?
The canonical SMILES for [3-hydroxy-4-[hydroxy(methyl)phosphoryl]butan-2-yl]-trimethylazanium is CC(C(O)CP(C)(=O)O)[N+](C)(C)C.
What is the InChIKey of [3-hydroxy-4-[hydroxy(methyl)phosphoryl]butan-2-yl]-trimethylazanium?
The InChIKey is JVBHKHATDFLMID-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H20NO3P/c1-7(9(2,3)4)8(10)6-13(5,11)12/h7-8,10H,6H2,1-5H3/p+1.
What are the key properties of [3-hydroxy-4-[hydroxy(methyl)phosphoryl]butan-2-yl]-trimethylazanium?
[3-hydroxy-4-[hydroxy(methyl)phosphoryl]butan-2-yl]-trimethylazanium has a molecular weight of 210.23 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-[hydroxy(methyl)phosphoryl]butan-2-yl]-trimethylazanium is sourced from PubChem (CID 89457972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).