1-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

C10H16FN4O10P3 — CID 130427629

IUPAC1-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
SMILESCC(Cc1ccc2c(N)nc(F)nn12)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C10H16FN4O10P3/c1-6(4-7-2-3-8-9(12)13-10(11)14-15(7)8)23-5-26(16,17)24-28(21,22)25-27(18,19)20/h2-3,6H,4-5H2,1H3,(H,16,17)(H,21,22)(H2,12,13,14)(H2,18,19,20)
InChIKeyOKIDSHQUIQHDEO-UHFFFAOYSA-N
MW464.18 g/mol
LogP0.77
Rot. Bonds9

About 1-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

1-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (PubChem CID 130427629) has the molecular formula C10H16FN4O10P3 and a molecular weight of 464.18 g/mol. Its IUPAC name is 1-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.

Molecular Properties

Compound Name1-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
PubChem CID130427629
Molecular FormulaC10H16FN4O10P3
Molecular Weight464.18 g/mol
Exact Mass464.01
IUPAC Name1-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
SMILESCC(Cc1ccc2c(N)nc(F)nn12)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C10H16FN4O10P3/c1-6(4-7-2-3-8-9(12)13-10(11)14-15(7)8)23-5-26(16,17)24-28(21,22)25-27(18,19)20/h2-3,6H,4-5H2,1H3,(H,16,17)(H,21,22)(H2,12,13,14)(H2,18,19,20)
InChIKeyOKIDSHQUIQHDEO-UHFFFAOYSA-N
XLogP0.77
TPSA216.03 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.18
LogP ≤ 50.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The IUPAC name of 1-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (CID 130427629) is 1-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.
What is the SMILES notation for 1-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The canonical SMILES for 1-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is CC(Cc1ccc2c(N)nc(F)nn12)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of 1-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The InChIKey is OKIDSHQUIQHDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FN4O10P3/c1-6(4-7-2-3-8-9(12)13-10(11)14-15(7)8)23-5-26(16,17)24-28(21,22)25-27(18,19)20/h2-3,6H,4-5H2,1H3,(H,16,17)(H,21,22)(H2,12,13,14)(H2,18,19,20).
What are the key properties of 1-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
1-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid has a molecular weight of 464.18 g/mol, XLogP of 0.77, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is sourced from PubChem (CID 130427629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).