[[5-(2-chloro-6-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C22H26ClN5O9P2 — CID 167092180

About [[5-(2-chloro-6-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[5-(2-chloro-6-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 167092180) has the molecular formula C22H26ClN5O9P2 and a molecular weight of 601.88 g/mol. Its IUPAC name is [[5-(2-chloro-6-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[5-(2-chloro-6-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 167092180
• Molecular Formula: C22H26ClN5O9P2
• Molecular Weight: 601.88 g/mol
• Exact Mass: 601.09
• IUPAC Name: [[5-(2-chloro-6-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: O=P(O)(O)CP(=O)(O)OCC1OC(n2cnc3c(N4CC5(CCc6ccccc65)C4)nc(Cl)nc32)C(O)C1O
• InChI: InChI=1S/C22H26ClN5O9P2/c23-21-25-18(27-8-22(9-27)6-5-12-3-1-2-4-13(12)22)15-19(26-21)28(10-24-15)20-17(30)16(29)14(37-20)7-36-39(34,35)11-38(31,32)33/h1-4,10,14,16-17,20,29-30H,5-9,11H2,(H,34,35)(H2,31,32,33)
• InChIKey: XOQGSHGJFLSNHQ-UHFFFAOYSA-N
• XLogP: 1.14
• TPSA: 200.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.88
LogP ≤ 5	1.14
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 [[5-(2-chloro-6-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[5-(2-chloro-6-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 167092180) is [[5-(2-chloro-6-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[5-(2-chloro-6-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[5-(2-chloro-6-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(O)OCC1OC(n2cnc3c(N4CC5(CCc6ccccc65)C4)nc(Cl)nc32)C(O)C1O.

What is the InChIKey of [[5-(2-chloro-6-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is XOQGSHGJFLSNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O9P2/c23-21-25-18(27-8-22(9-27)6-5-12-3-1-2-4-13(12)22)15-19(26-21)28(10-24-15)20-17(30)16(29)14(37-20)7-36-39(34,35)11-38(31,32)33/h1-4,10,14,16-17,20,29-30H,5-9,11H2,(H,34,35)(H2,31,32,33).

What are the key properties of [[5-(2-chloro-6-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[5-(2-chloro-6-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 601.88 g/mol, XLogP of 1.14, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(2-chloro-6-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 167092180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).