[(2S,4R,5R)-5-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methyl 4-propan-2-ylbenzoate

C25H30N2O8 — CID 142544202

About [(2S,4R,5R)-5-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methyl 4-propan-2-ylbenzoate

[(2S,4R,5R)-5-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methyl 4-propan-2-ylbenzoate (PubChem CID 142544202) has the molecular formula C25H30N2O8 and a molecular weight of 486.52 g/mol. Its IUPAC name is [(2S,4R,5R)-5-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methyl 4-propan-2-ylbenzoate.

Molecular Properties

• Compound Name: [(2S,4R,5R)-5-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methyl 4-propan-2-ylbenzoate
• PubChem CID: 142544202
• Molecular Formula: C25H30N2O8
• Molecular Weight: 486.52 g/mol
• Exact Mass: 486.20
• IUPAC Name: [(2S,4R,5R)-5-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methyl 4-propan-2-ylbenzoate
• SMILES: CCOC(=O)/C=C/n1c(=O)c(C)cn([C@@H]2O[C@H](COC(=O)c3ccc(C(C)C)cc3)C[C@H]2O)c1=O
• InChI: InChI=1S/C25H30N2O8/c1-5-33-21(29)10-11-26-22(30)16(4)13-27(25(26)32)23-20(28)12-19(35-23)14-34-24(31)18-8-6-17(7-9-18)15(2)3/h6-11,13,15,19-20,23,28H,5,12,14H2,1-4H3/b11-10+/t19-,20+,23+/m0/s1
• InChIKey: CVXVVXNDEVWKAC-LKYJJKTFSA-N
• XLogP: 1.98
• TPSA: 126.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.52
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-5-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methyl 4-propan-2-ylbenzoate?

The IUPAC name of [(2S,4R,5R)-5-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methyl 4-propan-2-ylbenzoate (CID 142544202) is [(2S,4R,5R)-5-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methyl 4-propan-2-ylbenzoate.

What is the SMILES notation for [(2S,4R,5R)-5-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methyl 4-propan-2-ylbenzoate?

The canonical SMILES for [(2S,4R,5R)-5-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methyl 4-propan-2-ylbenzoate is CCOC(=O)/C=C/n1c(=O)c(C)cn([C@@H]2O[C@H](COC(=O)c3ccc(C(C)C)cc3)C[C@H]2O)c1=O.

What is the InChIKey of [(2S,4R,5R)-5-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methyl 4-propan-2-ylbenzoate?

The InChIKey is CVXVVXNDEVWKAC-LKYJJKTFSA-N. The full InChI is InChI=1S/C25H30N2O8/c1-5-33-21(29)10-11-26-22(30)16(4)13-27(25(26)32)23-20(28)12-19(35-23)14-34-24(31)18-8-6-17(7-9-18)15(2)3/h6-11,13,15,19-20,23,28H,5,12,14H2,1-4H3/b11-10+/t19-,20+,23+/m0/s1.

What are the key properties of [(2S,4R,5R)-5-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methyl 4-propan-2-ylbenzoate?

[(2S,4R,5R)-5-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methyl 4-propan-2-ylbenzoate has a molecular weight of 486.52 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,5R)-5-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methyl 4-propan-2-ylbenzoate is sourced from PubChem (CID 142544202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).