3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoic acid

C15H23N6O5P — CID 155542872

IUPAC3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoic acid
SMILESCCOP(=O)(OCC)C(Cc1cn(Cc2cnc(C)nc2N)nn1)C(=O)O
InChIInChI=1S/C15H23N6O5P/c1-4-25-27(24,26-5-2)13(15(22)23)6-12-9-21(20-19-12)8-11-7-17-10(3)18-14(11)16/h7,9,13H,4-6,8H2,1-3H3,(H,22,23)(H2,16,17,18)
InChIKeyRBJOZYWJKSQTRS-UHFFFAOYSA-N
MW398.36 g/mol
LogP1.27
Rot. Bonds10

About 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoic acid

3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoic acid (PubChem CID 155542872) has the molecular formula C15H23N6O5P and a molecular weight of 398.36 g/mol. Its IUPAC name is 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoic acid.

Molecular Properties

Compound Name3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoic acid
PubChem CID155542872
Molecular FormulaC15H23N6O5P
Molecular Weight398.36 g/mol
Exact Mass398.15
IUPAC Name3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoic acid
SMILESCCOP(=O)(OCC)C(Cc1cn(Cc2cnc(C)nc2N)nn1)C(=O)O
InChIInChI=1S/C15H23N6O5P/c1-4-25-27(24,26-5-2)13(15(22)23)6-12-9-21(20-19-12)8-11-7-17-10(3)18-14(11)16/h7,9,13H,4-6,8H2,1-3H3,(H,22,23)(H2,16,17,18)
InChIKeyRBJOZYWJKSQTRS-UHFFFAOYSA-N
XLogP1.27
TPSA155.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoic acid 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

3-[1-[(4-Amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propan-1-ol
CID 89730325
3-[1-[(4-Amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoic acid;2,2,2-trifluoroacetic acid
CID 155542871
3-[1-[(4-Amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 155551145
2-Amino-3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;hydrochloride
CID 155558564
Ethyl 3-[1-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoate;2,2,2-trifluoroacetate
CID 89730361
Ethyl 3-[1-[[4-amino-2-methyl-1-(2,2,2-trifluoroacetyl)oxypyrimidin-1-ium-5-yl]methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoate
CID 89730363
Ethyl 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoate;2,2,2-trifluoroacetic acid
CID 171923212
3-[1-[(4-Amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid
CID 155551146
2-Amino-3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid
CID 155558565
Ethyl 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoate
CID 89730362
[3-[1-[(4-Amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-1-ethoxy-1-oxopropan-2-yl]-ethoxy-oxophosphanium
CID 89743193
3-[1-(Pyrimidin-2-ylmethyl)triazol-4-yl]propanoic acid
CID 107460617

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoic acid?
The IUPAC name of 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoic acid (CID 155542872) is 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoic acid.
What is the SMILES notation for 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoic acid?
The canonical SMILES for 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoic acid is CCOP(=O)(OCC)C(Cc1cn(Cc2cnc(C)nc2N)nn1)C(=O)O.
What is the InChIKey of 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoic acid?
The InChIKey is RBJOZYWJKSQTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N6O5P/c1-4-25-27(24,26-5-2)13(15(22)23)6-12-9-21(20-19-12)8-11-7-17-10(3)18-14(11)16/h7,9,13H,4-6,8H2,1-3H3,(H,22,23)(H2,16,17,18).
What are the key properties of 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoic acid?
3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoic acid has a molecular weight of 398.36 g/mol, XLogP of 1.27, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoic acid is sourced from PubChem (CID 155542872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).