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

C9H13FN5O4P — CID 130427366

IUPAC[1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid
SMILESNc1ncnc2c(CC(CF)OCP(=O)(O)O)cnn12
InChIInChI=1S/C9H13FN5O4P/c10-2-7(19-5-20(16,17)18)1-6-3-14-15-8(6)12-4-13-9(15)11/h3-4,7H,1-2,5H2,(H2,11,12,13)(H2,16,17,18)
InChIKeyDTARHSBYVMSXBD-UHFFFAOYSA-N
MW305.21 g/mol
LogP-0.26
Rot. Bonds6

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

[1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid (PubChem CID 130427366) has the molecular formula C9H13FN5O4P and a molecular weight of 305.21 g/mol. Its IUPAC name is [1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid
PubChem CID130427366
Molecular FormulaC9H13FN5O4P
Molecular Weight305.21 g/mol
Exact Mass305.07
IUPAC Name[1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid
SMILESNc1ncnc2c(CC(CF)OCP(=O)(O)O)cnn12
InChIInChI=1S/C9H13FN5O4P/c10-2-7(19-5-20(16,17)18)1-6-3-14-15-8(6)12-4-13-9(15)11/h3-4,7H,1-2,5H2,(H2,11,12,13)(H2,16,17,18)
InChIKeyDTARHSBYVMSXBD-UHFFFAOYSA-N
XLogP-0.26
TPSA135.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.21
LogP ≤ 5-0.26
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)-3-fluoropropan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid (CID 130427366) is [1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid is Nc1ncnc2c(CC(CF)OCP(=O)(O)O)cnn12.
What is the InChIKey of [1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid?
The InChIKey is DTARHSBYVMSXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN5O4P/c10-2-7(19-5-20(16,17)18)1-6-3-14-15-8(6)12-4-13-9(15)11/h3-4,7H,1-2,5H2,(H2,11,12,13)(H2,16,17,18).
What are the key properties of [1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid?
[1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid has a molecular weight of 305.21 g/mol, XLogP of -0.26, 6 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)-3-fluoropropan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 130427366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).