N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxy)-4-hydroxyoxolan-2-yl]purin-6-yl]-2-phenoxyacetamide

C42H40N6O8 — CID 101439016

About N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxy)-4-hydroxyoxolan-2-yl]purin-6-yl]-2-phenoxyacetamide

N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxy)-4-hydroxyoxolan-2-yl]purin-6-yl]-2-phenoxyacetamide (PubChem CID 101439016) has the molecular formula C42H40N6O8 and a molecular weight of 756.82 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxy)-4-hydroxyoxolan-2-yl]purin-6-yl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxy)-4-hydroxyoxolan-2-yl]purin-6-yl]-2-phenoxyacetamide
• PubChem CID: 101439016
• Molecular Formula: C42H40N6O8
• Molecular Weight: 756.82 g/mol
• Exact Mass: 756.29
• IUPAC Name: N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxy)-4-hydroxyoxolan-2-yl]purin-6-yl]-2-phenoxyacetamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)COc5ccccc5)ncnc43)[C@H](OCCC#N)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C42H40N6O8/c1-51-31-18-14-29(15-19-31)42(28-10-5-3-6-11-28,30-16-20-32(52-2)21-17-30)55-24-34-37(50)38(53-23-9-22-43)41(56-34)48-27-46-36-39(44-26-45-40(36)48)47-35(49)25-54-33-12-7-4-8-13-33/h3-8,10-21,26-27,34,37-38,41,50H,9,23-25H2,1-2H3,(H,44,45,47,49)/t34-,37-,38-,41-/m1/s1
• InChIKey: CWXBLBSJSFOWOT-VYRNGDHESA-N
• XLogP: 5.43
• TPSA: 172.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.82
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxy)-4-hydroxyoxolan-2-yl]purin-6-yl]-2-phenoxyacetamide?

The IUPAC name of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxy)-4-hydroxyoxolan-2-yl]purin-6-yl]-2-phenoxyacetamide (CID 101439016) is N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxy)-4-hydroxyoxolan-2-yl]purin-6-yl]-2-phenoxyacetamide.

What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxy)-4-hydroxyoxolan-2-yl]purin-6-yl]-2-phenoxyacetamide?

The canonical SMILES for N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxy)-4-hydroxyoxolan-2-yl]purin-6-yl]-2-phenoxyacetamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)COc5ccccc5)ncnc43)[C@H](OCCC#N)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxy)-4-hydroxyoxolan-2-yl]purin-6-yl]-2-phenoxyacetamide?

The InChIKey is CWXBLBSJSFOWOT-VYRNGDHESA-N. The full InChI is InChI=1S/C42H40N6O8/c1-51-31-18-14-29(15-19-31)42(28-10-5-3-6-11-28,30-16-20-32(52-2)21-17-30)55-24-34-37(50)38(53-23-9-22-43)41(56-34)48-27-46-36-39(44-26-45-40(36)48)47-35(49)25-54-33-12-7-4-8-13-33/h3-8,10-21,26-27,34,37-38,41,50H,9,23-25H2,1-2H3,(H,44,45,47,49)/t34-,37-,38-,41-/m1/s1.

What are the key properties of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxy)-4-hydroxyoxolan-2-yl]purin-6-yl]-2-phenoxyacetamide?

N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxy)-4-hydroxyoxolan-2-yl]purin-6-yl]-2-phenoxyacetamide has a molecular weight of 756.82 g/mol, XLogP of 5.43, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxy)-4-hydroxyoxolan-2-yl]purin-6-yl]-2-phenoxyacetamide is sourced from PubChem (CID 101439016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).