[(2R,3R,5R)-5-[3-[2,3-di(icosoxy)benzoyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate

C62H104N2O10 — CID 118490289

About [(2R,3R,5R)-5-[3-[2,3-di(icosoxy)benzoyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate

[(2R,3R,5R)-5-[3-[2,3-di(icosoxy)benzoyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate (PubChem CID 118490289) has the molecular formula C62H104N2O10 and a molecular weight of 1037.52 g/mol. Its IUPAC name is [(2R,3R,5R)-5-[3-[2,3-di(icosoxy)benzoyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-5-[3-[2,3-di(icosoxy)benzoyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate
• PubChem CID: 118490289
• Molecular Formula: C62H104N2O10
• Molecular Weight: 1037.52 g/mol
• Exact Mass: 1036.77
• IUPAC Name: [(2R,3R,5R)-5-[3-[2,3-di(icosoxy)benzoyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCOc1cccc(C(=O)n2c(=O)c(C)cn([C@H]3C[C@@H](OC(=O)CCC(C)=O)[C@@H](CO)O3)c2=O)c1OCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C62H104N2O10/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46-71-54-43-41-42-53(59(54)72-47-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)61(69)64-60(68)51(3)49-63(62(64)70)57-48-55(56(50-65)73-57)74-58(67)45-44-52(4)66/h41-43,49,55-57,65H,5-40,44-48,50H2,1-4H3/t55-,56-,57-/m1/s1
• InChIKey: WBAUUYZOLDFWJG-WRLKWCGOSA-N
• XLogP: 15.41
• TPSA: 152.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 47
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.52
LogP ≤ 5	15.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-[3-[2,3-di(icosoxy)benzoyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate?

The IUPAC name of [(2R,3R,5R)-5-[3-[2,3-di(icosoxy)benzoyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate (CID 118490289) is [(2R,3R,5R)-5-[3-[2,3-di(icosoxy)benzoyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate.

What is the SMILES notation for [(2R,3R,5R)-5-[3-[2,3-di(icosoxy)benzoyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate?

The canonical SMILES for [(2R,3R,5R)-5-[3-[2,3-di(icosoxy)benzoyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate is CCCCCCCCCCCCCCCCCCCCOc1cccc(C(=O)n2c(=O)c(C)cn([C@H]3C[C@@H](OC(=O)CCC(C)=O)[C@@H](CO)O3)c2=O)c1OCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R,3R,5R)-5-[3-[2,3-di(icosoxy)benzoyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate?

The InChIKey is WBAUUYZOLDFWJG-WRLKWCGOSA-N. The full InChI is InChI=1S/C62H104N2O10/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46-71-54-43-41-42-53(59(54)72-47-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)61(69)64-60(68)51(3)49-63(62(64)70)57-48-55(56(50-65)73-57)74-58(67)45-44-52(4)66/h41-43,49,55-57,65H,5-40,44-48,50H2,1-4H3/t55-,56-,57-/m1/s1.

What are the key properties of [(2R,3R,5R)-5-[3-[2,3-di(icosoxy)benzoyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate?

[(2R,3R,5R)-5-[3-[2,3-di(icosoxy)benzoyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate has a molecular weight of 1037.52 g/mol, XLogP of 15.41, 47 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-5-[3-[2,3-di(icosoxy)benzoyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 118490289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).