[(2R)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

C9H15FN5O10P3 — CID 130427389

About [(2R)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

[(2R)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (PubChem CID 130427389) has the molecular formula C9H15FN5O10P3 and a molecular weight of 465.16 g/mol. Its IUPAC name is [(2R)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.

Molecular Properties

• Compound Name: [(2R)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
• PubChem CID: 130427389
• Molecular Formula: C9H15FN5O10P3
• Molecular Weight: 465.16 g/mol
• Exact Mass: 465.00
• IUPAC Name: [(2R)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
• SMILES: Nc1ncnc2c(C[C@H](CF)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O)cnn12
• InChI: InChI=1S/C9H15FN5O10P3/c10-2-7(1-6-3-14-15-8(6)12-4-13-9(15)11)23-5-26(16,17)24-28(21,22)25-27(18,19)20/h3-4,7H,1-2,5H2,(H,16,17)(H,21,22)(H2,11,12,13)(H2,18,19,20)/t7-/m1/s1
• InChIKey: OZGFDLISGYGTCH-SSDOTTSWSA-N
• XLogP: -0.03
• TPSA: 228.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.16
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?

The IUPAC name of [(2R)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (CID 130427389) is [(2R)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.

What is the SMILES notation for [(2R)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?

The canonical SMILES for [(2R)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is Nc1ncnc2c(C[C@H](CF)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O)cnn12.

What is the InChIKey of [(2R)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?

The InChIKey is OZGFDLISGYGTCH-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H15FN5O10P3/c10-2-7(1-6-3-14-15-8(6)12-4-13-9(15)11)23-5-26(16,17)24-28(21,22)25-27(18,19)20/h3-4,7H,1-2,5H2,(H,16,17)(H,21,22)(H2,11,12,13)(H2,18,19,20)/t7-/m1/s1.

What are the key properties of [(2R)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?

[(2R)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid has a molecular weight of 465.16 g/mol, XLogP of -0.03, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is sourced from PubChem (CID 130427389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).