9-[(2R,3S,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-amine

C56H47FN6O6 — CID 10440825

About 9-[(2R,3S,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-amine

9-[(2R,3S,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-amine (PubChem CID 10440825) has the molecular formula C56H47FN6O6 and a molecular weight of 919.03 g/mol. Its IUPAC name is 9-[(2R,3S,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-amine.

Molecular Properties

• Compound Name: 9-[(2R,3S,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-amine
• PubChem CID: 10440825
• Molecular Formula: C56H47FN6O6
• Molecular Weight: 919.03 g/mol
• Exact Mass: 918.35
• IUPAC Name: 9-[(2R,3S,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-amine
• SMILES: Nc1nc(OCCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](COC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@@H](OC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@@H]3F)c2n1
• InChI: InChI=1S/C56H47FN6O6/c57-48-50(69-56(43-25-13-4-14-26-43,44-27-15-5-16-28-44)45-29-17-6-18-30-45)47(37-67-55(40-19-7-1-8-20-40,41-21-9-2-10-22-41)42-23-11-3-12-24-42)68-53(48)62-38-59-49-51(62)60-54(58)61-52(49)66-36-35-39-31-33-46(34-32-39)63(64)65/h1-34,38,47-48,50,53H,35-37H2,(H2,58,60,61)/t47-,48+,50-,53-/m1/s1
• InChIKey: DKURXOBVKDMVAA-IQGPXEKXSA-N
• XLogP: 10.56
• TPSA: 149.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.03
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3S,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-amine?

The IUPAC name of 9-[(2R,3S,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-amine (CID 10440825) is 9-[(2R,3S,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-amine.

What is the SMILES notation for 9-[(2R,3S,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-amine?

The canonical SMILES for 9-[(2R,3S,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-amine is Nc1nc(OCCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](COC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@@H](OC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@@H]3F)c2n1.

What is the InChIKey of 9-[(2R,3S,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-amine?

The InChIKey is DKURXOBVKDMVAA-IQGPXEKXSA-N. The full InChI is InChI=1S/C56H47FN6O6/c57-48-50(69-56(43-25-13-4-14-26-43,44-27-15-5-16-28-44)45-29-17-6-18-30-45)47(37-67-55(40-19-7-1-8-20-40,41-21-9-2-10-22-41)42-23-11-3-12-24-42)68-53(48)62-38-59-49-51(62)60-54(58)61-52(49)66-36-35-39-31-33-46(34-32-39)63(64)65/h1-34,38,47-48,50,53H,35-37H2,(H2,58,60,61)/t47-,48+,50-,53-/m1/s1.

What are the key properties of 9-[(2R,3S,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-amine?

9-[(2R,3S,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-amine has a molecular weight of 919.03 g/mol, XLogP of 10.56, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,3S,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-amine is sourced from PubChem (CID 10440825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).