[(2R,3R,5R)-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-2-(trityloxymethyl)oxolan-3-yl] 4-oxopentanoate

C41H39N3O8 — CID 99667495

About [(2R,3R,5R)-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-2-(trityloxymethyl)oxolan-3-yl] 4-oxopentanoate

[(2R,3R,5R)-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-2-(trityloxymethyl)oxolan-3-yl] 4-oxopentanoate (PubChem CID 99667495) has the molecular formula C41H39N3O8 and a molecular weight of 701.78 g/mol. Its IUPAC name is [(2R,3R,5R)-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-2-(trityloxymethyl)oxolan-3-yl] 4-oxopentanoate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-2-(trityloxymethyl)oxolan-3-yl] 4-oxopentanoate
• PubChem CID: 99667495
• Molecular Formula: C41H39N3O8
• Molecular Weight: 701.78 g/mol
• Exact Mass: 701.27
• IUPAC Name: [(2R,3R,5R)-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-2-(trityloxymethyl)oxolan-3-yl] 4-oxopentanoate
• SMILES: COc1ccc(C(=O)Nc2ccn([C@H]3C[C@@H](OC(=O)CCC(C)=O)[C@@H](COC(c4ccccc4)(c4ccccc4)c4ccccc4)O3)c(=O)n2)cc1
• InChI: InChI=1S/C41H39N3O8/c1-28(45)18-23-38(46)52-34-26-37(44-25-24-36(43-40(44)48)42-39(47)29-19-21-33(49-2)22-20-29)51-35(34)27-50-41(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32/h3-17,19-22,24-25,34-35,37H,18,23,26-27H2,1-2H3,(H,42,43,47,48)/t34-,35-,37-/m1/s1
• InChIKey: VWXYAHKBPTVXTO-FURHFXAJSA-N
• XLogP: 6.08
• TPSA: 135.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.78
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-2-(trityloxymethyl)oxolan-3-yl] 4-oxopentanoate?

The IUPAC name of [(2R,3R,5R)-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-2-(trityloxymethyl)oxolan-3-yl] 4-oxopentanoate (CID 99667495) is [(2R,3R,5R)-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-2-(trityloxymethyl)oxolan-3-yl] 4-oxopentanoate.

What is the SMILES notation for [(2R,3R,5R)-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-2-(trityloxymethyl)oxolan-3-yl] 4-oxopentanoate?

The canonical SMILES for [(2R,3R,5R)-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-2-(trityloxymethyl)oxolan-3-yl] 4-oxopentanoate is COc1ccc(C(=O)Nc2ccn([C@H]3C[C@@H](OC(=O)CCC(C)=O)[C@@H](COC(c4ccccc4)(c4ccccc4)c4ccccc4)O3)c(=O)n2)cc1.

What is the InChIKey of [(2R,3R,5R)-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-2-(trityloxymethyl)oxolan-3-yl] 4-oxopentanoate?

The InChIKey is VWXYAHKBPTVXTO-FURHFXAJSA-N. The full InChI is InChI=1S/C41H39N3O8/c1-28(45)18-23-38(46)52-34-26-37(44-25-24-36(43-40(44)48)42-39(47)29-19-21-33(49-2)22-20-29)51-35(34)27-50-41(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32/h3-17,19-22,24-25,34-35,37H,18,23,26-27H2,1-2H3,(H,42,43,47,48)/t34-,35-,37-/m1/s1.

What are the key properties of [(2R,3R,5R)-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-2-(trityloxymethyl)oxolan-3-yl] 4-oxopentanoate?

[(2R,3R,5R)-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-2-(trityloxymethyl)oxolan-3-yl] 4-oxopentanoate has a molecular weight of 701.78 g/mol, XLogP of 6.08, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-2-(trityloxymethyl)oxolan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 99667495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).