2-[6-[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyhexyl]isoindole-1,3-dione

C23H27N3O8 — CID 123828060

About 2-[6-[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyhexyl]isoindole-1,3-dione

2-[6-[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyhexyl]isoindole-1,3-dione (PubChem CID 123828060) has the molecular formula C23H27N3O8 and a molecular weight of 473.48 g/mol. Its IUPAC name is 2-[6-[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyhexyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[6-[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyhexyl]isoindole-1,3-dione
• PubChem CID: 123828060
• Molecular Formula: C23H27N3O8
• Molecular Weight: 473.48 g/mol
• Exact Mass: 473.18
• IUPAC Name: 2-[6-[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyhexyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1CCCCCCOC1C(O)C(CO)OC1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C23H27N3O8/c27-13-16-18(29)19(22(34-16)26-11-9-17(28)24-23(26)32)33-12-6-2-1-5-10-25-20(30)14-7-3-4-8-15(14)21(25)31/h3-4,7-9,11,16,18-19,22,27,29H,1-2,5-6,10,12-13H2,(H,24,28,32)
• InChIKey: ULOPCSHVYAETFV-UHFFFAOYSA-N
• XLogP: 0.03
• TPSA: 151.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.48
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyhexyl]isoindole-1,3-dione?

The IUPAC name of 2-[6-[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyhexyl]isoindole-1,3-dione (CID 123828060) is 2-[6-[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyhexyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[6-[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyhexyl]isoindole-1,3-dione?

The canonical SMILES for 2-[6-[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyhexyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCCCOC1C(O)C(CO)OC1n1ccc(=O)[nH]c1=O.

What is the InChIKey of 2-[6-[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyhexyl]isoindole-1,3-dione?

The InChIKey is ULOPCSHVYAETFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O8/c27-13-16-18(29)19(22(34-16)26-11-9-17(28)24-23(26)32)33-12-6-2-1-5-10-25-20(30)14-7-3-4-8-15(14)21(25)31/h3-4,7-9,11,16,18-19,22,27,29H,1-2,5-6,10,12-13H2,(H,24,28,32).

What are the key properties of 2-[6-[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyhexyl]isoindole-1,3-dione?

2-[6-[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyhexyl]isoindole-1,3-dione has a molecular weight of 473.48 g/mol, XLogP of 0.03, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyhexyl]isoindole-1,3-dione is sourced from PubChem (CID 123828060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).