1-O-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl] 2-O,3-O-bis(prop-2-enyl) 2-hydroxypropane-1,2,3-tricarboxylate

C22H26N2O10 — CID 21146706

About 1-O-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl] 2-O,3-O-bis(prop-2-enyl) 2-hydroxypropane-1,2,3-tricarboxylate

1-O-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl] 2-O,3-O-bis(prop-2-enyl) 2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 21146706) has the molecular formula C22H26N2O10 and a molecular weight of 478.45 g/mol. Its IUPAC name is 1-O-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl] 2-O,3-O-bis(prop-2-enyl) 2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

• Compound Name: 1-O-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl] 2-O,3-O-bis(prop-2-enyl) 2-hydroxypropane-1,2,3-tricarboxylate
• PubChem CID: 21146706
• Molecular Formula: C22H26N2O10
• Molecular Weight: 478.45 g/mol
• Exact Mass: 478.16
• IUPAC Name: 1-O-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl] 2-O,3-O-bis(prop-2-enyl) 2-hydroxypropane-1,2,3-tricarboxylate
• SMILES: C=CCOC(=O)CC(O)(CC(=O)OCC1C=CC(n2cc(C)c(=O)[nH]c2=O)O1)C(=O)OCC=C
• InChI: InChI=1S/C22H26N2O10/c1-4-8-31-17(25)10-22(30,20(28)32-9-5-2)11-18(26)33-13-15-6-7-16(34-15)24-12-14(3)19(27)23-21(24)29/h4-7,12,15-16,30H,1-2,8-11,13H2,3H3,(H,23,27,29)
• InChIKey: UZTQTCJOWHVQFA-UHFFFAOYSA-N
• XLogP: -0.19
• TPSA: 163.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.45
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl] 2-O,3-O-bis(prop-2-enyl) 2-hydroxypropane-1,2,3-tricarboxylate?

The IUPAC name of 1-O-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl] 2-O,3-O-bis(prop-2-enyl) 2-hydroxypropane-1,2,3-tricarboxylate (CID 21146706) is 1-O-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl] 2-O,3-O-bis(prop-2-enyl) 2-hydroxypropane-1,2,3-tricarboxylate.

What is the SMILES notation for 1-O-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl] 2-O,3-O-bis(prop-2-enyl) 2-hydroxypropane-1,2,3-tricarboxylate?

The canonical SMILES for 1-O-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl] 2-O,3-O-bis(prop-2-enyl) 2-hydroxypropane-1,2,3-tricarboxylate is C=CCOC(=O)CC(O)(CC(=O)OCC1C=CC(n2cc(C)c(=O)[nH]c2=O)O1)C(=O)OCC=C.

What is the InChIKey of 1-O-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl] 2-O,3-O-bis(prop-2-enyl) 2-hydroxypropane-1,2,3-tricarboxylate?

The InChIKey is UZTQTCJOWHVQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O10/c1-4-8-31-17(25)10-22(30,20(28)32-9-5-2)11-18(26)33-13-15-6-7-16(34-15)24-12-14(3)19(27)23-21(24)29/h4-7,12,15-16,30H,1-2,8-11,13H2,3H3,(H,23,27,29).

What are the key properties of 1-O-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl] 2-O,3-O-bis(prop-2-enyl) 2-hydroxypropane-1,2,3-tricarboxylate?

1-O-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl] 2-O,3-O-bis(prop-2-enyl) 2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 478.45 g/mol, XLogP of -0.19, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl] 2-O,3-O-bis(prop-2-enyl) 2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 21146706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).