[(2S)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid

C9H13FN5O4P — CID 130427531

IUPAC[(2S)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid
SMILESNc1ncnn2c(C[C@@H](CF)OCP(=O)(O)O)cnc12
InChIInChI=1S/C9H13FN5O4P/c10-2-7(19-5-20(16,17)18)1-6-3-12-9-8(11)13-4-14-15(6)9/h3-4,7H,1-2,5H2,(H2,11,13,14)(H2,16,17,18)/t7-/m0/s1
InChIKeyZZHUUNFLKZDUJD-ZETCQYMHSA-N
MW305.21 g/mol
LogP-0.26
Rot. Bonds6

About [(2S)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid

[(2S)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid (PubChem CID 130427531) has the molecular formula C9H13FN5O4P and a molecular weight of 305.21 g/mol. Its IUPAC name is [(2S)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[(2S)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid
PubChem CID130427531
Molecular FormulaC9H13FN5O4P
Molecular Weight305.21 g/mol
Exact Mass305.07
IUPAC Name[(2S)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid
SMILESNc1ncnn2c(C[C@@H](CF)OCP(=O)(O)O)cnc12
InChIInChI=1S/C9H13FN5O4P/c10-2-7(19-5-20(16,17)18)1-6-3-12-9-8(11)13-4-14-15(6)9/h3-4,7H,1-2,5H2,(H2,11,13,14)(H2,16,17,18)/t7-/m0/s1
InChIKeyZZHUUNFLKZDUJD-ZETCQYMHSA-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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Related Compounds

[1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-fluorobutan-2-yl]oxymethylphosphonic acid
CID 145368081
[1-fluoro-3-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 130427515
7-butylimidazo[2,1-f][1,2,4]triazin-4-amine
CID 130426168
[(2R)-1-(4-aminopyrimidin-2-yl)oxy-3-fluoropropan-2-yl]oxymethylphosphonic acid
CID 134382943
[(2S)-1-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3-fluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 161187513
[[(2S)-2-[(1R)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 167207938
7-bromoimidazo[2,1-f][1,2,4]triazin-4-amine;ethane
CID 145368007
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid
CID 135542259
[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 75604714
[[1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxybutan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 140966220
[1-(2,4-diaminopyrimidin-5-yl)oxy-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 66882714
[(2R)-1-(6-aminopurin-9-yl)-5-tritiooxypentan-2-yl]oxymethylphosphonic acid
CID 161448671

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [(2S)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid (CID 130427531) is [(2S)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [(2S)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [(2S)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid is Nc1ncnn2c(C[C@@H](CF)OCP(=O)(O)O)cnc12.
What is the InChIKey of [(2S)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid?
The InChIKey is ZZHUUNFLKZDUJD-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13FN5O4P/c10-2-7(19-5-20(16,17)18)1-6-3-12-9-8(11)13-4-14-15(6)9/h3-4,7H,1-2,5H2,(H2,11,13,14)(H2,16,17,18)/t7-/m0/s1.
What are the key properties of [(2S)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid?
[(2S)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-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 [(2S)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 130427531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).