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

C18H27ClN6O9P2 — CID 153461307

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

[[(2R,3R,5R)-5-[6-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 153461307) has the molecular formula C18H27ClN6O9P2 and a molecular weight of 568.85 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-[6-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,3R,5R)-5-[6-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 153461307
• Molecular Formula: C18H27ClN6O9P2
• Molecular Weight: 568.85 g/mol
• Exact Mass: 568.10
• IUPAC Name: [[(2R,3R,5R)-5-[6-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-chloropurin-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(NC4CN5CCC4CC5)nc(Cl)nc32)C(O)[C@H]1O
• InChI: InChI=1S/C18H27ClN6O9P2/c19-18-22-15(21-10-5-24-3-1-9(10)2-4-24)12-16(23-18)25(7-20-12)17-14(27)13(26)11(34-17)6-33-36(31,32)8-35(28,29)30/h7,9-11,13-14,17,26-27H,1-6,8H2,(H,31,32)(H,21,22,23)(H2,28,29,30)/t10?,11-,13+,14?,17-/m1/s1
• InChIKey: ZRJJKWOAIJUUDF-LOIQQBJCSA-N
• XLogP: -0.06
• TPSA: 212.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	568.85
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[(2R,3R,5R)-5-[6-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 153461307) is [[(2R,3R,5R)-5-[6-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

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

The canonical SMILES for [[(2R,3R,5R)-5-[6-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-chloropurin-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(NC4CN5CCC4CC5)nc(Cl)nc32)C(O)[C@H]1O.

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

The InChIKey is ZRJJKWOAIJUUDF-LOIQQBJCSA-N. The full InChI is InChI=1S/C18H27ClN6O9P2/c19-18-22-15(21-10-5-24-3-1-9(10)2-4-24)12-16(23-18)25(7-20-12)17-14(27)13(26)11(34-17)6-33-36(31,32)8-35(28,29)30/h7,9-11,13-14,17,26-27H,1-6,8H2,(H,31,32)(H,21,22,23)(H2,28,29,30)/t10?,11-,13+,14?,17-/m1/s1.

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

[[(2R,3R,5R)-5-[6-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 568.85 g/mol, XLogP of -0.06, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,5R)-5-[6-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 153461307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).