1-[2-(2-methylpropanoylamino)-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl]propan-2-yloxymethylphosphonic acid

C13H20N5O6P — CID 137177766

IUPAC1-[2-(2-methylpropanoylamino)-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl]propan-2-yloxymethylphosphonic acid
SMILESCC(Cc1cnc2c(=O)[nH]c(NC(=O)C(C)C)nn12)OCP(=O)(O)O
InChIInChI=1S/C13H20N5O6P/c1-7(2)11(19)15-13-16-12(20)10-14-5-9(18(10)17-13)4-8(3)24-6-25(21,22)23/h5,7-8H,4,6H2,1-3H3,(H2,21,22,23)(H2,15,16,17,19,20)
InChIKeyJTWZXHXFKFCRMP-UHFFFAOYSA-N
MW373.31 g/mol
LogP0.09
Rot. Bonds7

About 1-[2-(2-methylpropanoylamino)-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl]propan-2-yloxymethylphosphonic acid

1-[2-(2-methylpropanoylamino)-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl]propan-2-yloxymethylphosphonic acid (PubChem CID 137177766) has the molecular formula C13H20N5O6P and a molecular weight of 373.31 g/mol. Its IUPAC name is 1-[2-(2-methylpropanoylamino)-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl]propan-2-yloxymethylphosphonic acid.

Molecular Properties

Compound Name1-[2-(2-methylpropanoylamino)-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl]propan-2-yloxymethylphosphonic acid
PubChem CID137177766
Molecular FormulaC13H20N5O6P
Molecular Weight373.31 g/mol
Exact Mass373.12
IUPAC Name1-[2-(2-methylpropanoylamino)-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl]propan-2-yloxymethylphosphonic acid
SMILESCC(Cc1cnc2c(=O)[nH]c(NC(=O)C(C)C)nn12)OCP(=O)(O)O
InChIInChI=1S/C13H20N5O6P/c1-7(2)11(19)15-13-16-12(20)10-14-5-9(18(10)17-13)4-8(3)24-6-25(21,22)23/h5,7-8H,4,6H2,1-3H3,(H2,21,22,23)(H2,15,16,17,19,20)
InChIKeyJTWZXHXFKFCRMP-UHFFFAOYSA-N
XLogP0.09
TPSA158.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.31
LogP ≤ 50.09
H-Bond Donors ≤ 54
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-[2-(2-methylpropanoylamino)-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl]propan-2-yloxymethylphosphonic acid?
The IUPAC name of 1-[2-(2-methylpropanoylamino)-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl]propan-2-yloxymethylphosphonic acid (CID 137177766) is 1-[2-(2-methylpropanoylamino)-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl]propan-2-yloxymethylphosphonic acid.
What is the SMILES notation for 1-[2-(2-methylpropanoylamino)-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl]propan-2-yloxymethylphosphonic acid?
The canonical SMILES for 1-[2-(2-methylpropanoylamino)-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl]propan-2-yloxymethylphosphonic acid is CC(Cc1cnc2c(=O)[nH]c(NC(=O)C(C)C)nn12)OCP(=O)(O)O.
What is the InChIKey of 1-[2-(2-methylpropanoylamino)-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl]propan-2-yloxymethylphosphonic acid?
The InChIKey is JTWZXHXFKFCRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N5O6P/c1-7(2)11(19)15-13-16-12(20)10-14-5-9(18(10)17-13)4-8(3)24-6-25(21,22)23/h5,7-8H,4,6H2,1-3H3,(H2,21,22,23)(H2,15,16,17,19,20).
What are the key properties of 1-[2-(2-methylpropanoylamino)-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl]propan-2-yloxymethylphosphonic acid?
1-[2-(2-methylpropanoylamino)-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl]propan-2-yloxymethylphosphonic acid has a molecular weight of 373.31 g/mol, XLogP of 0.09, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpropanoylamino)-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl]propan-2-yloxymethylphosphonic acid is sourced from PubChem (CID 137177766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).