[[(2R,5R)-5-[2-chloro-6-(1,4-diazabicyclo[2.2.2]octan-2-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C17H26ClN7O9P2 — CID 174176615

About [[(2R,5R)-5-[2-chloro-6-(1,4-diazabicyclo[2.2.2]octan-2-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,5R)-5-[2-chloro-6-(1,4-diazabicyclo[2.2.2]octan-2-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 174176615) has the molecular formula C17H26ClN7O9P2 and a molecular weight of 569.84 g/mol. Its IUPAC name is [[(2R,5R)-5-[2-chloro-6-(1,4-diazabicyclo[2.2.2]octan-2-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,5R)-5-[2-chloro-6-(1,4-diazabicyclo[2.2.2]octan-2-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 174176615
• Molecular Formula: C17H26ClN7O9P2
• Molecular Weight: 569.84 g/mol
• Exact Mass: 569.10
• IUPAC Name: [[(2R,5R)-5-[2-chloro-6-(1,4-diazabicyclo[2.2.2]octan-2-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CN5CCN4CC5)nc(Cl)nc32)C(O)C1O
• InChI: InChI=1S/C17H26ClN7O9P2/c18-17-21-14(20-10-5-23-1-3-24(10)4-2-23)11-15(22-17)25(7-19-11)16-13(27)12(26)9(34-16)6-33-36(31,32)8-35(28,29)30/h7,9-10,12-13,16,26-27H,1-6,8H2,(H,31,32)(H,20,21,22)(H2,28,29,30)/t9-,10?,12?,13?,16-/m1/s1
• InChIKey: QFGJOXNHKSCAIR-HPMXUIPDSA-N
• XLogP: -1.19
• TPSA: 215.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	569.84
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-5-[2-chloro-6-(1,4-diazabicyclo[2.2.2]octan-2-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,5R)-5-[2-chloro-6-(1,4-diazabicyclo[2.2.2]octan-2-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 174176615) is [[(2R,5R)-5-[2-chloro-6-(1,4-diazabicyclo[2.2.2]octan-2-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2R,5R)-5-[2-chloro-6-(1,4-diazabicyclo[2.2.2]octan-2-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2R,5R)-5-[2-chloro-6-(1,4-diazabicyclo[2.2.2]octan-2-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CN5CCN4CC5)nc(Cl)nc32)C(O)C1O.

What is the InChIKey of [[(2R,5R)-5-[2-chloro-6-(1,4-diazabicyclo[2.2.2]octan-2-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is QFGJOXNHKSCAIR-HPMXUIPDSA-N. The full InChI is InChI=1S/C17H26ClN7O9P2/c18-17-21-14(20-10-5-23-1-3-24(10)4-2-23)11-15(22-17)25(7-19-11)16-13(27)12(26)9(34-16)6-33-36(31,32)8-35(28,29)30/h7,9-10,12-13,16,26-27H,1-6,8H2,(H,31,32)(H,20,21,22)(H2,28,29,30)/t9-,10?,12?,13?,16-/m1/s1.

What are the key properties of [[(2R,5R)-5-[2-chloro-6-(1,4-diazabicyclo[2.2.2]octan-2-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2R,5R)-5-[2-chloro-6-(1,4-diazabicyclo[2.2.2]octan-2-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 569.84 g/mol, XLogP of -1.19, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,5R)-5-[2-chloro-6-(1,4-diazabicyclo[2.2.2]octan-2-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 174176615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).