2-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyisoindole-1,3-dione

C18H17N3O7 — CID 22858648

About 2-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyisoindole-1,3-dione

2-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyisoindole-1,3-dione (PubChem CID 22858648) has the molecular formula C18H17N3O7 and a molecular weight of 387.35 g/mol. Its IUPAC name is 2-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyisoindole-1,3-dione
• PubChem CID: 22858648
• Molecular Formula: C18H17N3O7
• Molecular Weight: 387.35 g/mol
• Exact Mass: 387.11
• IUPAC Name: 2-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyisoindole-1,3-dione
• SMILES: Cc1cn([C@H]2C[C@H](ON3C(=O)c4ccccc4C3=O)[C@@H](CO)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H17N3O7/c1-9-7-20(18(26)19-15(9)23)14-6-12(13(8-22)27-14)28-21-16(24)10-4-2-3-5-11(10)17(21)25/h2-5,7,12-14,22H,6,8H2,1H3,(H,19,23,26)/t12-,13+,14+/m0/s1
• InChIKey: YJFHXGIPDMWAJW-BFHYXJOUSA-N
• XLogP: -0.28
• TPSA: 130.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.35
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyisoindole-1,3-dione?

The IUPAC name of 2-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyisoindole-1,3-dione (CID 22858648) is 2-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyisoindole-1,3-dione.

What is the SMILES notation for 2-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyisoindole-1,3-dione?

The canonical SMILES for 2-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyisoindole-1,3-dione is Cc1cn([C@H]2C[C@H](ON3C(=O)c4ccccc4C3=O)[C@@H](CO)O2)c(=O)[nH]c1=O.

What is the InChIKey of 2-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyisoindole-1,3-dione?

The InChIKey is YJFHXGIPDMWAJW-BFHYXJOUSA-N. The full InChI is InChI=1S/C18H17N3O7/c1-9-7-20(18(26)19-15(9)23)14-6-12(13(8-22)27-14)28-21-16(24)10-4-2-3-5-11(10)17(21)25/h2-5,7,12-14,22H,6,8H2,1H3,(H,19,23,26)/t12-,13+,14+/m0/s1.

What are the key properties of 2-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyisoindole-1,3-dione?

2-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyisoindole-1,3-dione has a molecular weight of 387.35 g/mol, XLogP of -0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyisoindole-1,3-dione is sourced from PubChem (CID 22858648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).