[(2S,3S,4R,5R)-3-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate

C47H41F2N5O7 — CID 90248045

About [(2S,3S,4R,5R)-3-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate

[(2S,3S,4R,5R)-3-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 90248045) has the molecular formula C47H41F2N5O7 and a molecular weight of 825.87 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-3-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-3-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate
• PubChem CID: 90248045
• Molecular Formula: C47H41F2N5O7
• Molecular Weight: 825.87 g/mol
• Exact Mass: 825.30
• IUPAC Name: [(2S,3S,4R,5R)-3-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate
• SMILES: CCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@](F)(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@]1(C)F
• InChI: InChI=1S/C47H41F2N5O7/c1-4-58-39-37-38(51-44(52-39)53-47(33-21-13-7-14-22-33,34-23-15-8-16-24-34)35-25-27-36(57-3)28-26-35)54(30-50-37)43-45(2,48)42(60-41(56)32-19-11-6-12-20-32)46(49,61-43)29-59-40(55)31-17-9-5-10-18-31/h5-28,30,42-43H,4,29H2,1-3H3,(H,51,52,53)/t42-,43+,45+,46+/m0/s1
• InChIKey: PPFTVZJDJJTGBD-HUTISQBZSA-N
• XLogP: 8.64
• TPSA: 135.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.87
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-3-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate?

The IUPAC name of [(2S,3S,4R,5R)-3-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate (CID 90248045) is [(2S,3S,4R,5R)-3-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2S,3S,4R,5R)-3-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2S,3S,4R,5R)-3-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate is CCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@](F)(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@]1(C)F.

What is the InChIKey of [(2S,3S,4R,5R)-3-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate?

The InChIKey is PPFTVZJDJJTGBD-HUTISQBZSA-N. The full InChI is InChI=1S/C47H41F2N5O7/c1-4-58-39-37-38(51-44(52-39)53-47(33-21-13-7-14-22-33,34-23-15-8-16-24-34)35-25-27-36(57-3)28-26-35)54(30-50-37)43-45(2,48)42(60-41(56)32-19-11-6-12-20-32)46(49,61-43)29-59-40(55)31-17-9-5-10-18-31/h5-28,30,42-43H,4,29H2,1-3H3,(H,51,52,53)/t42-,43+,45+,46+/m0/s1.

What are the key properties of [(2S,3S,4R,5R)-3-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate?

[(2S,3S,4R,5R)-3-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 825.87 g/mol, XLogP of 8.64, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-3-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 90248045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).