[1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-fluorobutan-2-yl]oxymethylphosphonic acid

C10H15FN5O4P — CID 145368081

IUPAC[1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-fluorobutan-2-yl]oxymethylphosphonic acid
SMILESNc1ncnc2c(CC(CCF)OCP(=O)(O)O)cnn12
InChIInChI=1S/C10H15FN5O4P/c11-2-1-8(20-6-21(17,18)19)3-7-4-15-16-9(7)13-5-14-10(16)12/h4-5,8H,1-3,6H2,(H2,12,13,14)(H2,17,18,19)
InChIKeyLPIIDXQHCAWFBE-UHFFFAOYSA-N
MW319.23 g/mol
LogP0.13
Rot. Bonds7

About [1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-fluorobutan-2-yl]oxymethylphosphonic acid

[1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-fluorobutan-2-yl]oxymethylphosphonic acid (PubChem CID 145368081) has the molecular formula C10H15FN5O4P and a molecular weight of 319.23 g/mol. Its IUPAC name is [1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-fluorobutan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-fluorobutan-2-yl]oxymethylphosphonic acid
PubChem CID145368081
Molecular FormulaC10H15FN5O4P
Molecular Weight319.23 g/mol
Exact Mass319.08
IUPAC Name[1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-fluorobutan-2-yl]oxymethylphosphonic acid
SMILESNc1ncnc2c(CC(CCF)OCP(=O)(O)O)cnn12
InChIInChI=1S/C10H15FN5O4P/c11-2-1-8(20-6-21(17,18)19)3-7-4-15-16-9(7)13-5-14-10(16)12/h4-5,8H,1-3,6H2,(H2,12,13,14)(H2,17,18,19)
InChIKeyLPIIDXQHCAWFBE-UHFFFAOYSA-N
XLogP0.13
TPSA135.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-fluorobutan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-fluorobutan-2-yl]oxymethylphosphonic acid (CID 145368081) is [1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-fluorobutan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-fluorobutan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-fluorobutan-2-yl]oxymethylphosphonic acid is Nc1ncnc2c(CC(CCF)OCP(=O)(O)O)cnn12.
What is the InChIKey of [1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-fluorobutan-2-yl]oxymethylphosphonic acid?
The InChIKey is LPIIDXQHCAWFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN5O4P/c11-2-1-8(20-6-21(17,18)19)3-7-4-15-16-9(7)13-5-14-10(16)12/h4-5,8H,1-3,6H2,(H2,12,13,14)(H2,17,18,19).
What are the key properties of [1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-fluorobutan-2-yl]oxymethylphosphonic acid?
[1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-fluorobutan-2-yl]oxymethylphosphonic acid has a molecular weight of 319.23 g/mol, XLogP of 0.13, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-fluorobutan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 145368081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).