9-[(2R,4S,5R)-5-ethyl-4-fluoro-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-N-tritylpurin-6-amine

C38H36FN5O3 — CID 159359412

About 9-[(2R,4S,5R)-5-ethyl-4-fluoro-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-N-tritylpurin-6-amine

9-[(2R,4S,5R)-5-ethyl-4-fluoro-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-N-tritylpurin-6-amine (PubChem CID 159359412) has the molecular formula C38H36FN5O3 and a molecular weight of 629.74 g/mol. Its IUPAC name is 9-[(2R,4S,5R)-5-ethyl-4-fluoro-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-N-tritylpurin-6-amine.

Molecular Properties

• Compound Name: 9-[(2R,4S,5R)-5-ethyl-4-fluoro-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-N-tritylpurin-6-amine
• PubChem CID: 159359412
• Molecular Formula: C38H36FN5O3
• Molecular Weight: 629.74 g/mol
• Exact Mass: 629.28
• IUPAC Name: 9-[(2R,4S,5R)-5-ethyl-4-fluoro-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-N-tritylpurin-6-amine
• SMILES: CC[C@H]1O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)C(OCc2ccc(OC)cc2)[C@H]1F
• InChI: InChI=1S/C38H36FN5O3/c1-3-31-32(39)34(46-23-26-19-21-30(45-2)22-20-26)37(47-31)44-25-42-33-35(40-24-41-36(33)44)43-38(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-22,24-25,31-32,34,37H,3,23H2,1-2H3,(H,40,41,43)/t31-,32+,34?,37-/m1/s1
• InChIKey: MWUNHSNIJOWVNJ-KKZOWCHDSA-N
• XLogP: 7.47
• TPSA: 83.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.74
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4S,5R)-5-ethyl-4-fluoro-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-N-tritylpurin-6-amine?

The IUPAC name of 9-[(2R,4S,5R)-5-ethyl-4-fluoro-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-N-tritylpurin-6-amine (CID 159359412) is 9-[(2R,4S,5R)-5-ethyl-4-fluoro-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-N-tritylpurin-6-amine.

What is the SMILES notation for 9-[(2R,4S,5R)-5-ethyl-4-fluoro-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-N-tritylpurin-6-amine?

The canonical SMILES for 9-[(2R,4S,5R)-5-ethyl-4-fluoro-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-N-tritylpurin-6-amine is CC[C@H]1O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)C(OCc2ccc(OC)cc2)[C@H]1F.

What is the InChIKey of 9-[(2R,4S,5R)-5-ethyl-4-fluoro-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-N-tritylpurin-6-amine?

The InChIKey is MWUNHSNIJOWVNJ-KKZOWCHDSA-N. The full InChI is InChI=1S/C38H36FN5O3/c1-3-31-32(39)34(46-23-26-19-21-30(45-2)22-20-26)37(47-31)44-25-42-33-35(40-24-41-36(33)44)43-38(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-22,24-25,31-32,34,37H,3,23H2,1-2H3,(H,40,41,43)/t31-,32+,34?,37-/m1/s1.

What are the key properties of 9-[(2R,4S,5R)-5-ethyl-4-fluoro-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-N-tritylpurin-6-amine?

9-[(2R,4S,5R)-5-ethyl-4-fluoro-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-N-tritylpurin-6-amine has a molecular weight of 629.74 g/mol, XLogP of 7.47, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,4S,5R)-5-ethyl-4-fluoro-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-N-tritylpurin-6-amine is sourced from PubChem (CID 159359412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).