(2R,3R,4R,5S)-4-fluoro-2-(hydroxymethyl)-5-[[4-[2-(4-nitrophenyl)ethoxy]imidazo[2,1-b]purin-1-yl]methyl]oxolan-3-ol

C21H21FN6O6 — CID 142523221

About (2R,3R,4R,5S)-4-fluoro-2-(hydroxymethyl)-5-[[4-[2-(4-nitrophenyl)ethoxy]imidazo[2,1-b]purin-1-yl]methyl]oxolan-3-ol

(2R,3R,4R,5S)-4-fluoro-2-(hydroxymethyl)-5-[[4-[2-(4-nitrophenyl)ethoxy]imidazo[2,1-b]purin-1-yl]methyl]oxolan-3-ol (PubChem CID 142523221) has the molecular formula C21H21FN6O6 and a molecular weight of 472.43 g/mol. Its IUPAC name is (2R,3R,4R,5S)-4-fluoro-2-(hydroxymethyl)-5-[[4-[2-(4-nitrophenyl)ethoxy]imidazo[2,1-b]purin-1-yl]methyl]oxolan-3-ol.

Molecular Properties

• Compound Name: (2R,3R,4R,5S)-4-fluoro-2-(hydroxymethyl)-5-[[4-[2-(4-nitrophenyl)ethoxy]imidazo[2,1-b]purin-1-yl]methyl]oxolan-3-ol
• PubChem CID: 142523221
• Molecular Formula: C21H21FN6O6
• Molecular Weight: 472.43 g/mol
• Exact Mass: 472.15
• IUPAC Name: (2R,3R,4R,5S)-4-fluoro-2-(hydroxymethyl)-5-[[4-[2-(4-nitrophenyl)ethoxy]imidazo[2,1-b]purin-1-yl]methyl]oxolan-3-ol
• SMILES: O=[N+]([O-])c1ccc(CCOc2nc3nccn3c3c2ncn3C[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)cc1
• InChI: InChI=1S/C21H21FN6O6/c22-16-14(34-15(10-29)18(16)30)9-26-11-24-17-19(25-21-23-6-7-27(21)20(17)26)33-8-5-12-1-3-13(4-2-12)28(31)32/h1-4,6-7,11,14-16,18,29-30H,5,8-10H2/t14-,15+,16-,18+/m0/s1
• InChIKey: QATOGRGBYOWBOM-UIBIWLFHSA-N
• XLogP: 1.07
• TPSA: 150.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.43
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-4-fluoro-2-(hydroxymethyl)-5-[[4-[2-(4-nitrophenyl)ethoxy]imidazo[2,1-b]purin-1-yl]methyl]oxolan-3-ol?

The IUPAC name of (2R,3R,4R,5S)-4-fluoro-2-(hydroxymethyl)-5-[[4-[2-(4-nitrophenyl)ethoxy]imidazo[2,1-b]purin-1-yl]methyl]oxolan-3-ol (CID 142523221) is (2R,3R,4R,5S)-4-fluoro-2-(hydroxymethyl)-5-[[4-[2-(4-nitrophenyl)ethoxy]imidazo[2,1-b]purin-1-yl]methyl]oxolan-3-ol.

What is the SMILES notation for (2R,3R,4R,5S)-4-fluoro-2-(hydroxymethyl)-5-[[4-[2-(4-nitrophenyl)ethoxy]imidazo[2,1-b]purin-1-yl]methyl]oxolan-3-ol?

The canonical SMILES for (2R,3R,4R,5S)-4-fluoro-2-(hydroxymethyl)-5-[[4-[2-(4-nitrophenyl)ethoxy]imidazo[2,1-b]purin-1-yl]methyl]oxolan-3-ol is O=[N+]([O-])c1ccc(CCOc2nc3nccn3c3c2ncn3C[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)cc1.

What is the InChIKey of (2R,3R,4R,5S)-4-fluoro-2-(hydroxymethyl)-5-[[4-[2-(4-nitrophenyl)ethoxy]imidazo[2,1-b]purin-1-yl]methyl]oxolan-3-ol?

The InChIKey is QATOGRGBYOWBOM-UIBIWLFHSA-N. The full InChI is InChI=1S/C21H21FN6O6/c22-16-14(34-15(10-29)18(16)30)9-26-11-24-17-19(25-21-23-6-7-27(21)20(17)26)33-8-5-12-1-3-13(4-2-12)28(31)32/h1-4,6-7,11,14-16,18,29-30H,5,8-10H2/t14-,15+,16-,18+/m0/s1.

What are the key properties of (2R,3R,4R,5S)-4-fluoro-2-(hydroxymethyl)-5-[[4-[2-(4-nitrophenyl)ethoxy]imidazo[2,1-b]purin-1-yl]methyl]oxolan-3-ol?

(2R,3R,4R,5S)-4-fluoro-2-(hydroxymethyl)-5-[[4-[2-(4-nitrophenyl)ethoxy]imidazo[2,1-b]purin-1-yl]methyl]oxolan-3-ol has a molecular weight of 472.43 g/mol, XLogP of 1.07, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S)-4-fluoro-2-(hydroxymethyl)-5-[[4-[2-(4-nitrophenyl)ethoxy]imidazo[2,1-b]purin-1-yl]methyl]oxolan-3-ol is sourced from PubChem (CID 142523221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).