2-[2-[(2R,3R,4R,5R)-5-[6-(tritylamino)purin-9-yl]-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl]oxyethoxy]ethanol

C71H63N5O6 — CID 23257034

About 2-[2-[(2R,3R,4R,5R)-5-[6-(tritylamino)purin-9-yl]-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl]oxyethoxy]ethanol

2-[2-[(2R,3R,4R,5R)-5-[6-(tritylamino)purin-9-yl]-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl]oxyethoxy]ethanol (PubChem CID 23257034) has the molecular formula C71H63N5O6 and a molecular weight of 1082.31 g/mol. Its IUPAC name is 2-[2-[(2R,3R,4R,5R)-5-[6-(tritylamino)purin-9-yl]-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl]oxyethoxy]ethanol.

Molecular Properties

• Compound Name: 2-[2-[(2R,3R,4R,5R)-5-[6-(tritylamino)purin-9-yl]-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl]oxyethoxy]ethanol
• PubChem CID: 23257034
• Molecular Formula: C71H63N5O6
• Molecular Weight: 1082.31 g/mol
• Exact Mass: 1081.48
• IUPAC Name: 2-[2-[(2R,3R,4R,5R)-5-[6-(tritylamino)purin-9-yl]-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl]oxyethoxy]ethanol
• SMILES: OCCOCCO[C@H]1[C@@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C71H63N5O6/c77-46-47-78-48-49-79-64-62(50-80-70(56-34-16-4-17-35-56,57-36-18-5-19-37-57)58-38-20-6-21-39-58)81-68(65(64)82-71(59-40-22-7-23-41-59,60-42-24-8-25-43-60)61-44-26-9-27-45-61)76-52-74-63-66(72-51-73-67(63)76)75-69(53-28-10-1-11-29-53,54-30-12-2-13-31-54)55-32-14-3-15-33-55/h1-45,51-52,62,64-65,68,77H,46-50H2,(H,72,73,75)/t62-,64-,65-,68-/m1/s1
• InChIKey: NFJSEBOFIKJPQA-KUPDPNSOSA-N
• XLogP: 12.91
• TPSA: 122.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.31
LogP ≤ 5	12.91
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 2-[2-[(2R,3R,4R,5R)-5-[6-(tritylamino)purin-9-yl]-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl]oxyethoxy]ethanol?

The IUPAC name of 2-[2-[(2R,3R,4R,5R)-5-[6-(tritylamino)purin-9-yl]-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl]oxyethoxy]ethanol (CID 23257034) is 2-[2-[(2R,3R,4R,5R)-5-[6-(tritylamino)purin-9-yl]-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl]oxyethoxy]ethanol.

What is the SMILES notation for 2-[2-[(2R,3R,4R,5R)-5-[6-(tritylamino)purin-9-yl]-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl]oxyethoxy]ethanol?

The canonical SMILES for 2-[2-[(2R,3R,4R,5R)-5-[6-(tritylamino)purin-9-yl]-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl]oxyethoxy]ethanol is OCCOCCO[C@H]1[C@@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of 2-[2-[(2R,3R,4R,5R)-5-[6-(tritylamino)purin-9-yl]-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl]oxyethoxy]ethanol?

The InChIKey is NFJSEBOFIKJPQA-KUPDPNSOSA-N. The full InChI is InChI=1S/C71H63N5O6/c77-46-47-78-48-49-79-64-62(50-80-70(56-34-16-4-17-35-56,57-36-18-5-19-37-57)58-38-20-6-21-39-58)81-68(65(64)82-71(59-40-22-7-23-41-59,60-42-24-8-25-43-60)61-44-26-9-27-45-61)76-52-74-63-66(72-51-73-67(63)76)75-69(53-28-10-1-11-29-53,54-30-12-2-13-31-54)55-32-14-3-15-33-55/h1-45,51-52,62,64-65,68,77H,46-50H2,(H,72,73,75)/t62-,64-,65-,68-/m1/s1.

What are the key properties of 2-[2-[(2R,3R,4R,5R)-5-[6-(tritylamino)purin-9-yl]-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl]oxyethoxy]ethanol?

2-[2-[(2R,3R,4R,5R)-5-[6-(tritylamino)purin-9-yl]-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl]oxyethoxy]ethanol has a molecular weight of 1082.31 g/mol, XLogP of 12.91, 23 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2R,3R,4R,5R)-5-[6-(tritylamino)purin-9-yl]-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl]oxyethoxy]ethanol is sourced from PubChem (CID 23257034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).