[(2S,3S,4R,5R)-3,4-dibenzoyloxy-4-ethynyl-2-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-2-yl]methyl benzoate

C53H39F2N5O8 — CID 134249549

About [(2S,3S,4R,5R)-3,4-dibenzoyloxy-4-ethynyl-2-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-2-yl]methyl benzoate

[(2S,3S,4R,5R)-3,4-dibenzoyloxy-4-ethynyl-2-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-2-yl]methyl benzoate (PubChem CID 134249549) has the molecular formula C53H39F2N5O8 and a molecular weight of 911.92 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-3,4-dibenzoyloxy-4-ethynyl-2-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-3,4-dibenzoyloxy-4-ethynyl-2-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-2-yl]methyl benzoate
• PubChem CID: 134249549
• Molecular Formula: C53H39F2N5O8
• Molecular Weight: 911.92 g/mol
• Exact Mass: 911.28
• IUPAC Name: [(2S,3S,4R,5R)-3,4-dibenzoyloxy-4-ethynyl-2-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-2-yl]methyl benzoate
• SMILES: C#C[C@]1(OC(=O)c2ccccc2)[C@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc(F)nc32)O[C@](F)(COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C53H39F2N5O8/c1-3-51(67-47(63)37-23-13-6-14-24-37)48(66-46(62)36-21-11-5-12-22-36)52(55,33-65-45(61)35-19-9-4-10-20-35)68-49(51)60-34-56-42-43(57-50(54)58-44(42)60)59-53(38-25-15-7-16-26-38,39-27-17-8-18-28-39)40-29-31-41(64-2)32-30-40/h1,4-32,34,48-49H,33H2,2H3,(H,57,58,59)/t48-,49+,51+,52+/m0/s1
• InChIKey: YQXMSFXJFORNOR-YEXRLEHOSA-N
• XLogP: 8.88
• TPSA: 152.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.92
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-3,4-dibenzoyloxy-4-ethynyl-2-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2S,3S,4R,5R)-3,4-dibenzoyloxy-4-ethynyl-2-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-2-yl]methyl benzoate (CID 134249549) is [(2S,3S,4R,5R)-3,4-dibenzoyloxy-4-ethynyl-2-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2S,3S,4R,5R)-3,4-dibenzoyloxy-4-ethynyl-2-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2S,3S,4R,5R)-3,4-dibenzoyloxy-4-ethynyl-2-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-2-yl]methyl benzoate is C#C[C@]1(OC(=O)c2ccccc2)[C@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc(F)nc32)O[C@](F)(COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2S,3S,4R,5R)-3,4-dibenzoyloxy-4-ethynyl-2-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-2-yl]methyl benzoate?

The InChIKey is YQXMSFXJFORNOR-YEXRLEHOSA-N. The full InChI is InChI=1S/C53H39F2N5O8/c1-3-51(67-47(63)37-23-13-6-14-24-37)48(66-46(62)36-21-11-5-12-22-36)52(55,33-65-45(61)35-19-9-4-10-20-35)68-49(51)60-34-56-42-43(57-50(54)58-44(42)60)59-53(38-25-15-7-16-26-38,39-27-17-8-18-28-39)40-29-31-41(64-2)32-30-40/h1,4-32,34,48-49H,33H2,2H3,(H,57,58,59)/t48-,49+,51+,52+/m0/s1.

What are the key properties of [(2S,3S,4R,5R)-3,4-dibenzoyloxy-4-ethynyl-2-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-2-yl]methyl benzoate?

[(2S,3S,4R,5R)-3,4-dibenzoyloxy-4-ethynyl-2-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-2-yl]methyl benzoate has a molecular weight of 911.92 g/mol, XLogP of 8.88, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-3,4-dibenzoyloxy-4-ethynyl-2-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 134249549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).