[[5-(6-aminopurin-9-yl)-4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C17H28N8O11P2 — CID 162449954

About [[5-(6-aminopurin-9-yl)-4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[5-(6-aminopurin-9-yl)-4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 162449954) has the molecular formula C17H28N8O11P2 and a molecular weight of 582.40 g/mol. Its IUPAC name is [[5-(6-aminopurin-9-yl)-4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[5-(6-aminopurin-9-yl)-4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 162449954
• Molecular Formula: C17H28N8O11P2
• Molecular Weight: 582.40 g/mol
• Exact Mass: 582.14
• IUPAC Name: [[5-(6-aminopurin-9-yl)-4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: [N-]=[N+]=NCCOCCOCCOC1C(O)C(COP(=O)(O)CP(=O)(O)O)OC1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C17H28N8O11P2/c18-15-12-16(21-8-20-15)25(9-22-12)17-14(34-6-5-33-4-3-32-2-1-23-24-19)13(26)11(36-17)7-35-38(30,31)10-37(27,28)29/h8-9,11,13-14,17,26H,1-7,10H2,(H,30,31)(H2,18,20,21)(H2,27,28,29)
• InChIKey: HSJRDWBGZWOZDA-UHFFFAOYSA-N
• XLogP: -0.27
• TPSA: 279.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.40
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[5-(6-aminopurin-9-yl)-4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[5-(6-aminopurin-9-yl)-4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 162449954) is [[5-(6-aminopurin-9-yl)-4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[5-(6-aminopurin-9-yl)-4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[5-(6-aminopurin-9-yl)-4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is [N-]=[N+]=NCCOCCOCCOC1C(O)C(COP(=O)(O)CP(=O)(O)O)OC1n1cnc2c(N)ncnc21.

What is the InChIKey of [[5-(6-aminopurin-9-yl)-4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is HSJRDWBGZWOZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N8O11P2/c18-15-12-16(21-8-20-15)25(9-22-12)17-14(34-6-5-33-4-3-32-2-1-23-24-19)13(26)11(36-17)7-35-38(30,31)10-37(27,28)29/h8-9,11,13-14,17,26H,1-7,10H2,(H,30,31)(H2,18,20,21)(H2,27,28,29).

What are the key properties of [[5-(6-aminopurin-9-yl)-4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[5-(6-aminopurin-9-yl)-4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 582.40 g/mol, XLogP of -0.27, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(6-aminopurin-9-yl)-4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 162449954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).