[1-fluoro-3-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

C11H17FN3O10P3 — CID 130427515

IUPAC[1-fluoro-3-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
SMILESCc1ncnn2c(CC(CF)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O)ccc12
InChIInChI=1S/C11H17FN3O10P3/c1-8-11-3-2-9(15(11)14-6-13-8)4-10(5-12)23-7-26(16,17)24-28(21,22)25-27(18,19)20/h2-3,6,10H,4-5,7H2,1H3,(H,16,17)(H,21,22)(H2,18,19,20)
InChIKeyJPWVMRYUZYHWMQ-UHFFFAOYSA-N
MW463.19 g/mol
LogP1.30
Rot. Bonds10

About [1-fluoro-3-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

[1-fluoro-3-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (PubChem CID 130427515) has the molecular formula C11H17FN3O10P3 and a molecular weight of 463.19 g/mol. Its IUPAC name is [1-fluoro-3-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.

Molecular Properties

Compound Name[1-fluoro-3-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
PubChem CID130427515
Molecular FormulaC11H17FN3O10P3
Molecular Weight463.19 g/mol
Exact Mass463.01
IUPAC Name[1-fluoro-3-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
SMILESCc1ncnn2c(CC(CF)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O)ccc12
InChIInChI=1S/C11H17FN3O10P3/c1-8-11-3-2-9(15(11)14-6-13-8)4-10(5-12)23-7-26(16,17)24-28(21,22)25-27(18,19)20/h2-3,6,10H,4-5,7H2,1H3,(H,16,17)(H,21,22)(H2,18,19,20)
InChIKeyJPWVMRYUZYHWMQ-UHFFFAOYSA-N
XLogP1.30
TPSA190.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.19
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-fluoro-3-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The IUPAC name of [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) is [1-fluoro-3-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.
What is the SMILES notation for [1-fluoro-3-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The canonical SMILES for [1-fluoro-3-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is Cc1ncnn2c(CC(CF)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O)ccc12.
What is the InChIKey of [1-fluoro-3-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The InChIKey is JPWVMRYUZYHWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN3O10P3/c1-8-11-3-2-9(15(11)14-6-13-8)4-10(5-12)23-7-26(16,17)24-28(21,22)25-27(18,19)20/h2-3,6,10H,4-5,7H2,1H3,(H,16,17)(H,21,22)(H2,18,19,20).
What are the key properties of [1-fluoro-3-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
[1-fluoro-3-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid has a molecular weight of 463.19 g/mol, XLogP of 1.30, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-fluoro-3-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is sourced from PubChem (CID 130427515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).