9-[2-hydroxy-1-(1-hydroxy-3-trityloxypropan-2-yl)oxyethyl]-2-(tritylamino)-1H-purin-6-one

C48H43N5O5 — CID 162406854

About 9-[2-hydroxy-1-(1-hydroxy-3-trityloxypropan-2-yl)oxyethyl]-2-(tritylamino)-1H-purin-6-one

9-[2-hydroxy-1-(1-hydroxy-3-trityloxypropan-2-yl)oxyethyl]-2-(tritylamino)-1H-purin-6-one (PubChem CID 162406854) has the molecular formula C48H43N5O5 and a molecular weight of 769.90 g/mol. Its IUPAC name is 9-[2-hydroxy-1-(1-hydroxy-3-trityloxypropan-2-yl)oxyethyl]-2-(tritylamino)-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[2-hydroxy-1-(1-hydroxy-3-trityloxypropan-2-yl)oxyethyl]-2-(tritylamino)-1H-purin-6-one
• PubChem CID: 162406854
• Molecular Formula: C48H43N5O5
• Molecular Weight: 769.90 g/mol
• Exact Mass: 769.33
• IUPAC Name: 9-[2-hydroxy-1-(1-hydroxy-3-trityloxypropan-2-yl)oxyethyl]-2-(tritylamino)-1H-purin-6-one
• SMILES: O=c1[nH]c(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1ncn2C(CO)OC(CO)COC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C48H43N5O5/c54-31-41(33-57-48(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40)58-42(32-55)53-34-49-43-44(53)50-46(51-45(43)56)52-47(35-19-7-1-8-20-35,36-21-9-2-10-22-36)37-23-11-3-12-24-37/h1-30,34,41-42,54-55H,31-33H2,(H2,50,51,52,56)
• InChIKey: YOXNVULCSQLBCR-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 134.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.90
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[2-hydroxy-1-(1-hydroxy-3-trityloxypropan-2-yl)oxyethyl]-2-(tritylamino)-1H-purin-6-one?

The IUPAC name of 9-[2-hydroxy-1-(1-hydroxy-3-trityloxypropan-2-yl)oxyethyl]-2-(tritylamino)-1H-purin-6-one (CID 162406854) is 9-[2-hydroxy-1-(1-hydroxy-3-trityloxypropan-2-yl)oxyethyl]-2-(tritylamino)-1H-purin-6-one.

What is the SMILES notation for 9-[2-hydroxy-1-(1-hydroxy-3-trityloxypropan-2-yl)oxyethyl]-2-(tritylamino)-1H-purin-6-one?

The canonical SMILES for 9-[2-hydroxy-1-(1-hydroxy-3-trityloxypropan-2-yl)oxyethyl]-2-(tritylamino)-1H-purin-6-one is O=c1[nH]c(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1ncn2C(CO)OC(CO)COC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of 9-[2-hydroxy-1-(1-hydroxy-3-trityloxypropan-2-yl)oxyethyl]-2-(tritylamino)-1H-purin-6-one?

The InChIKey is YOXNVULCSQLBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H43N5O5/c54-31-41(33-57-48(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40)58-42(32-55)53-34-49-43-44(53)50-46(51-45(43)56)52-47(35-19-7-1-8-20-35,36-21-9-2-10-22-36)37-23-11-3-12-24-37/h1-30,34,41-42,54-55H,31-33H2,(H2,50,51,52,56).

What are the key properties of 9-[2-hydroxy-1-(1-hydroxy-3-trityloxypropan-2-yl)oxyethyl]-2-(tritylamino)-1H-purin-6-one?

9-[2-hydroxy-1-(1-hydroxy-3-trityloxypropan-2-yl)oxyethyl]-2-(tritylamino)-1H-purin-6-one has a molecular weight of 769.90 g/mol, XLogP of 7.40, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-hydroxy-1-(1-hydroxy-3-trityloxypropan-2-yl)oxyethyl]-2-(tritylamino)-1H-purin-6-one is sourced from PubChem (CID 162406854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).