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

C37H31N3O7 — CID 68836402

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

2-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyisoindole-1,3-dione (PubChem CID 68836402) has the molecular formula C37H31N3O7 and a molecular weight of 629.67 g/mol. Its IUPAC name is 2-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyisoindole-1,3-dione
• PubChem CID: 68836402
• Molecular Formula: C37H31N3O7
• Molecular Weight: 629.67 g/mol
• Exact Mass: 629.22
• IUPAC Name: 2-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyisoindole-1,3-dione
• SMILES: Cc1cn([C@H]2C[C@H](ON3C(=O)c4ccccc4C3=O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C37H31N3O7/c1-24-22-39(36(44)38-33(24)41)32-21-30(47-40-34(42)28-19-11-12-20-29(28)35(40)43)31(46-32)23-45-37(25-13-5-2-6-14-25,26-15-7-3-8-16-26)27-17-9-4-10-18-27/h2-20,22,30-32H,21,23H2,1H3,(H,38,41,44)/t30-,31+,32+/m0/s1
• InChIKey: VYPUTDOZYXLZEH-DCMFLLSESA-N
• XLogP: 4.74
• TPSA: 119.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.67
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyisoindole-1,3-dione (CID 68836402) is 2-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyisoindole-1,3-dione.

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

The canonical SMILES for 2-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyisoindole-1,3-dione is Cc1cn([C@H]2C[C@H](ON3C(=O)c4ccccc4C3=O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O.

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

The InChIKey is VYPUTDOZYXLZEH-DCMFLLSESA-N. The full InChI is InChI=1S/C37H31N3O7/c1-24-22-39(36(44)38-33(24)41)32-21-30(47-40-34(42)28-19-11-12-20-29(28)35(40)43)31(46-32)23-45-37(25-13-5-2-6-14-25,26-15-7-3-8-16-26)27-17-9-4-10-18-27/h2-20,22,30-32H,21,23H2,1H3,(H,38,41,44)/t30-,31+,32+/m0/s1.

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

2-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyisoindole-1,3-dione has a molecular weight of 629.67 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyisoindole-1,3-dione is sourced from PubChem (CID 68836402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).