N-[9-[(2S,4S,5R)-2-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide

C45H39N5O7 — CID 142650677

About N-[9-[(2S,4S,5R)-2-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2S,4S,5R)-2-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 142650677) has the molecular formula C45H39N5O7 and a molecular weight of 761.84 g/mol. Its IUPAC name is N-[9-[(2S,4S,5R)-2-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2S,4S,5R)-2-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 142650677
• Molecular Formula: C45H39N5O7
• Molecular Weight: 761.84 g/mol
• Exact Mass: 761.28
• IUPAC Name: N-[9-[(2S,4S,5R)-2-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@](C(=O)c3ccccc3)(n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C45H39N5O7/c1-54-35-22-18-33(19-23-35)45(32-16-10-5-11-17-32,34-20-24-36(55-2)25-21-34)56-27-38-37(51)26-44(57-38,40(52)30-12-6-3-7-13-30)50-29-48-39-41(46-28-47-42(39)50)49-43(53)31-14-8-4-9-15-31/h3-25,28-29,37-38,51H,26-27H2,1-2H3,(H,46,47,49,53)/t37-,38+,44-/m0/s1
• InChIKey: RFQIXPLCUVBGAD-CGVGRVIESA-N
• XLogP: 6.79
• TPSA: 146.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.84
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2S,4S,5R)-2-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(2S,4S,5R)-2-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide (CID 142650677) is N-[9-[(2S,4S,5R)-2-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(2S,4S,5R)-2-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(2S,4S,5R)-2-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide is COc1ccc(C(OC[C@H]2O[C@@](C(=O)c3ccccc3)(n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[9-[(2S,4S,5R)-2-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide?

The InChIKey is RFQIXPLCUVBGAD-CGVGRVIESA-N. The full InChI is InChI=1S/C45H39N5O7/c1-54-35-22-18-33(19-23-35)45(32-16-10-5-11-17-32,34-20-24-36(55-2)25-21-34)56-27-38-37(51)26-44(57-38,40(52)30-12-6-3-7-13-30)50-29-48-39-41(46-28-47-42(39)50)49-43(53)31-14-8-4-9-15-31/h3-25,28-29,37-38,51H,26-27H2,1-2H3,(H,46,47,49,53)/t37-,38+,44-/m0/s1.

What are the key properties of N-[9-[(2S,4S,5R)-2-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide?

N-[9-[(2S,4S,5R)-2-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 761.84 g/mol, XLogP of 6.79, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2S,4S,5R)-2-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 142650677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).