N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-tritylsulfanylethoxy)oxolan-2-yl]purin-6-yl]-2-methylpropanamide

C56H55N5O7S — CID 11320559

About N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-tritylsulfanylethoxy)oxolan-2-yl]purin-6-yl]-2-methylpropanamide

N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-tritylsulfanylethoxy)oxolan-2-yl]purin-6-yl]-2-methylpropanamide (PubChem CID 11320559) has the molecular formula C56H55N5O7S and a molecular weight of 942.15 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-tritylsulfanylethoxy)oxolan-2-yl]purin-6-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-tritylsulfanylethoxy)oxolan-2-yl]purin-6-yl]-2-methylpropanamide
• PubChem CID: 11320559
• Molecular Formula: C56H55N5O7S
• Molecular Weight: 942.15 g/mol
• Exact Mass: 941.38
• IUPAC Name: N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-tritylsulfanylethoxy)oxolan-2-yl]purin-6-yl]-2-methylpropanamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)C(C)C)ncnc43)[C@H](OCCSC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C56H55N5O7S/c1-38(2)53(63)60-51-48-52(58-36-57-51)61(37-59-48)54-50(66-33-34-69-56(42-19-11-6-12-20-42,43-21-13-7-14-22-43)44-23-15-8-16-24-44)49(62)47(68-54)35-67-55(39-17-9-5-10-18-39,40-25-29-45(64-3)30-26-40)41-27-31-46(65-4)32-28-41/h5-32,36-38,47,49-50,54,62H,33-35H2,1-4H3,(H,57,58,60,63)/t47-,49-,50-,54-/m1/s1
• InChIKey: PKSMMACRSKOEJH-PLWHMAATSA-N
• XLogP: 9.82
• TPSA: 139.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.15
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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]-4-hydroxy-3-(2-tritylsulfanylethoxy)oxolan-2-yl]purin-6-yl]-2-methylpropanamide?

The IUPAC name of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-tritylsulfanylethoxy)oxolan-2-yl]purin-6-yl]-2-methylpropanamide (CID 11320559) is N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-tritylsulfanylethoxy)oxolan-2-yl]purin-6-yl]-2-methylpropanamide.

What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-tritylsulfanylethoxy)oxolan-2-yl]purin-6-yl]-2-methylpropanamide?

The canonical SMILES for N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-tritylsulfanylethoxy)oxolan-2-yl]purin-6-yl]-2-methylpropanamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)C(C)C)ncnc43)[C@H](OCCSC(c3ccccc3)(c3ccccc3)c3ccccc3)[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]-4-hydroxy-3-(2-tritylsulfanylethoxy)oxolan-2-yl]purin-6-yl]-2-methylpropanamide?

The InChIKey is PKSMMACRSKOEJH-PLWHMAATSA-N. The full InChI is InChI=1S/C56H55N5O7S/c1-38(2)53(63)60-51-48-52(58-36-57-51)61(37-59-48)54-50(66-33-34-69-56(42-19-11-6-12-20-42,43-21-13-7-14-22-43)44-23-15-8-16-24-44)49(62)47(68-54)35-67-55(39-17-9-5-10-18-39,40-25-29-45(64-3)30-26-40)41-27-31-46(65-4)32-28-41/h5-32,36-38,47,49-50,54,62H,33-35H2,1-4H3,(H,57,58,60,63)/t47-,49-,50-,54-/m1/s1.

What are the key properties of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-tritylsulfanylethoxy)oxolan-2-yl]purin-6-yl]-2-methylpropanamide?

N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-tritylsulfanylethoxy)oxolan-2-yl]purin-6-yl]-2-methylpropanamide has a molecular weight of 942.15 g/mol, XLogP of 9.82, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-tritylsulfanylethoxy)oxolan-2-yl]purin-6-yl]-2-methylpropanamide is sourced from PubChem (CID 11320559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).