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

C10H16N5O10P3 — CID 130427390

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

[1-[(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)methyl]cyclopropyl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (PubChem CID 130427390) has the molecular formula C10H16N5O10P3 and a molecular weight of 459.19 g/mol. Its IUPAC name is [1-[(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)methyl]cyclopropyl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.

Molecular Properties

• Compound Name: [1-[(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)methyl]cyclopropyl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
• PubChem CID: 130427390
• Molecular Formula: C10H16N5O10P3
• Molecular Weight: 459.19 g/mol
• Exact Mass: 459.01
• IUPAC Name: [1-[(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)methyl]cyclopropyl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
• SMILES: Nc1ncnc2c(CC3(OCP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC3)cnn12
• InChI: InChI=1S/C10H16N5O10P3/c11-9-13-5-12-8-7(4-14-15(8)9)3-10(1-2-10)23-6-26(16,17)24-28(21,22)25-27(18,19)20/h4-5H,1-3,6H2,(H,16,17)(H,21,22)(H2,11,12,13)(H2,18,19,20)
• InChIKey: LWKGWXDXMISIKX-UHFFFAOYSA-N
• XLogP: 0.17
• TPSA: 228.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.19
LogP ≤ 5	0.17
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 [1-[(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)methyl]cyclopropyl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?

The IUPAC name of [1-[(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)methyl]cyclopropyl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (CID 130427390) is [1-[(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)methyl]cyclopropyl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.

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

The canonical SMILES for [1-[(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)methyl]cyclopropyl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is Nc1ncnc2c(CC3(OCP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC3)cnn12.

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

The InChIKey is LWKGWXDXMISIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N5O10P3/c11-9-13-5-12-8-7(4-14-15(8)9)3-10(1-2-10)23-6-26(16,17)24-28(21,22)25-27(18,19)20/h4-5H,1-3,6H2,(H,16,17)(H,21,22)(H2,11,12,13)(H2,18,19,20).

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

[1-[(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)methyl]cyclopropyl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid has a molecular weight of 459.19 g/mol, XLogP of 0.17, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)methyl]cyclopropyl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is sourced from PubChem (CID 130427390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).