[9-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]oxy-2-fluoropurin-6-yl] benzoate

C38H33FN4O8 — CID 100992042

About [9-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]oxy-2-fluoropurin-6-yl] benzoate

[9-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]oxy-2-fluoropurin-6-yl] benzoate (PubChem CID 100992042) has the molecular formula C38H33FN4O8 and a molecular weight of 692.70 g/mol. Its IUPAC name is [9-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]oxy-2-fluoropurin-6-yl] benzoate.

Molecular Properties

• Compound Name: [9-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]oxy-2-fluoropurin-6-yl] benzoate
• PubChem CID: 100992042
• Molecular Formula: C38H33FN4O8
• Molecular Weight: 692.70 g/mol
• Exact Mass: 692.23
• IUPAC Name: [9-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]oxy-2-fluoropurin-6-yl] benzoate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](On3cnc4c(OC(=O)c5ccccc5)nc(F)nc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C38H33FN4O8/c1-46-28-17-13-26(14-18-28)38(25-11-7-4-8-12-25,27-15-19-29(47-2)20-16-27)48-22-31-30(44)21-32(49-31)51-43-23-40-33-34(43)41-37(39)42-35(33)50-36(45)24-9-5-3-6-10-24/h3-20,23,30-32,44H,21-22H2,1-2H3/t30-,31+,32-/m0/s1
• InChIKey: OIJPBCWYZCHQTP-QAXCHELISA-N
• XLogP: 5.11
• TPSA: 136.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.70
LogP ≤ 5	5.11
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 [9-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]oxy-2-fluoropurin-6-yl] benzoate?

The IUPAC name of [9-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]oxy-2-fluoropurin-6-yl] benzoate (CID 100992042) is [9-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]oxy-2-fluoropurin-6-yl] benzoate.

What is the SMILES notation for [9-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]oxy-2-fluoropurin-6-yl] benzoate?

The canonical SMILES for [9-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]oxy-2-fluoropurin-6-yl] benzoate is COc1ccc(C(OC[C@H]2O[C@@H](On3cnc4c(OC(=O)c5ccccc5)nc(F)nc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [9-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]oxy-2-fluoropurin-6-yl] benzoate?

The InChIKey is OIJPBCWYZCHQTP-QAXCHELISA-N. The full InChI is InChI=1S/C38H33FN4O8/c1-46-28-17-13-26(14-18-28)38(25-11-7-4-8-12-25,27-15-19-29(47-2)20-16-27)48-22-31-30(44)21-32(49-31)51-43-23-40-33-34(43)41-37(39)42-35(33)50-36(45)24-9-5-3-6-10-24/h3-20,23,30-32,44H,21-22H2,1-2H3/t30-,31+,32-/m0/s1.

What are the key properties of [9-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]oxy-2-fluoropurin-6-yl] benzoate?

[9-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]oxy-2-fluoropurin-6-yl] benzoate has a molecular weight of 692.70 g/mol, XLogP of 5.11, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]oxy-2-fluoropurin-6-yl] benzoate is sourced from PubChem (CID 100992042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).