(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(6-fluoro-2-pyridinyl)ethenyl]oxolane-3,4-diol

C21H23FN6O3 — CID 69467818

About (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(6-fluoro-2-pyridinyl)ethenyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(6-fluoro-2-pyridinyl)ethenyl]oxolane-3,4-diol (PubChem CID 69467818) has the molecular formula C21H23FN6O3 and a molecular weight of 426.45 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(6-fluoro-2-pyridinyl)ethenyl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(6-fluoro-2-pyridinyl)ethenyl]oxolane-3,4-diol
• PubChem CID: 69467818
• Molecular Formula: C21H23FN6O3
• Molecular Weight: 426.45 g/mol
• Exact Mass: 426.18
• IUPAC Name: (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(6-fluoro-2-pyridinyl)ethenyl]oxolane-3,4-diol
• SMILES: O[C@@H]1[C@H](O)[C@@H](C=Cc2cccc(F)n2)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
• InChI: InChI=1S/C21H23FN6O3/c22-15-7-3-6-13(26-15)8-9-14-17(29)18(30)21(31-14)28-11-25-16-19(23-10-24-20(16)28)27-12-4-1-2-5-12/h3,6-12,14,17-18,21,29-30H,1-2,4-5H2,(H,23,24,27)/t14-,17-,18-,21-/m1/s1
• InChIKey: XAIZACUBJZTLFF-HAXDFEGKSA-N
• XLogP: 2.05
• TPSA: 118.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.45
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(6-fluoro-2-pyridinyl)ethenyl]oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(6-fluoro-2-pyridinyl)ethenyl]oxolane-3,4-diol (CID 69467818) is (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(6-fluoro-2-pyridinyl)ethenyl]oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(6-fluoro-2-pyridinyl)ethenyl]oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(6-fluoro-2-pyridinyl)ethenyl]oxolane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](C=Cc2cccc(F)n2)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21.

What is the InChIKey of (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(6-fluoro-2-pyridinyl)ethenyl]oxolane-3,4-diol?

The InChIKey is XAIZACUBJZTLFF-HAXDFEGKSA-N. The full InChI is InChI=1S/C21H23FN6O3/c22-15-7-3-6-13(26-15)8-9-14-17(29)18(30)21(31-14)28-11-25-16-19(23-10-24-20(16)28)27-12-4-1-2-5-12/h3,6-12,14,17-18,21,29-30H,1-2,4-5H2,(H,23,24,27)/t14-,17-,18-,21-/m1/s1.

What are the key properties of (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(6-fluoro-2-pyridinyl)ethenyl]oxolane-3,4-diol?

(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(6-fluoro-2-pyridinyl)ethenyl]oxolane-3,4-diol has a molecular weight of 426.45 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(6-fluoro-2-pyridinyl)ethenyl]oxolane-3,4-diol is sourced from PubChem (CID 69467818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).