(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]-4-methoxyoxolan-3-ol

C37H43N5O6 — CID 67084794

About (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]-4-methoxyoxolan-3-ol

(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]-4-methoxyoxolan-3-ol (PubChem CID 67084794) has the molecular formula C37H43N5O6 and a molecular weight of 653.78 g/mol. Its IUPAC name is (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]-4-methoxyoxolan-3-ol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]-4-methoxyoxolan-3-ol
• PubChem CID: 67084794
• Molecular Formula: C37H43N5O6
• Molecular Weight: 653.78 g/mol
• Exact Mass: 653.32
• IUPAC Name: (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]-4-methoxyoxolan-3-ol
• SMILES: CCCCCC(OC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC)[C@@H]1O
• InChI: InChI=1S/C37H43N5O6/c1-5-6-8-13-29(32-31(43)33(46-4)36(47-32)42-23-41-30-34(38)39-22-40-35(30)42)48-37(24-11-9-7-10-12-24,25-14-18-27(44-2)19-15-25)26-16-20-28(45-3)21-17-26/h7,9-12,14-23,29,31-33,36,43H,5-6,8,13H2,1-4H3,(H2,38,39,40)/t29?,31-,32-,33-,36-/m1/s1
• InChIKey: UEFHGUDSEDLHSW-SMMMVMJDSA-N
• XLogP: 5.66
• TPSA: 136.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	653.78
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]-4-methoxyoxolan-3-ol?

The IUPAC name of (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]-4-methoxyoxolan-3-ol (CID 67084794) is (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]-4-methoxyoxolan-3-ol.

What is the SMILES notation for (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]-4-methoxyoxolan-3-ol?

The canonical SMILES for (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]-4-methoxyoxolan-3-ol is CCCCCC(OC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC)[C@@H]1O.

What is the InChIKey of (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]-4-methoxyoxolan-3-ol?

The InChIKey is UEFHGUDSEDLHSW-SMMMVMJDSA-N. The full InChI is InChI=1S/C37H43N5O6/c1-5-6-8-13-29(32-31(43)33(46-4)36(47-32)42-23-41-30-34(38)39-22-40-35(30)42)48-37(24-11-9-7-10-12-24,25-14-18-27(44-2)19-15-25)26-16-20-28(45-3)21-17-26/h7,9-12,14-23,29,31-33,36,43H,5-6,8,13H2,1-4H3,(H2,38,39,40)/t29?,31-,32-,33-,36-/m1/s1.

What are the key properties of (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]-4-methoxyoxolan-3-ol?

(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]-4-methoxyoxolan-3-ol has a molecular weight of 653.78 g/mol, XLogP of 5.66, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]-4-methoxyoxolan-3-ol is sourced from PubChem (CID 67084794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).