1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-tributylstannylethynyl)pyrimidine-2,4-dione

C23H38N2O5Sn — CID 11295678

About 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-tributylstannylethynyl)pyrimidine-2,4-dione

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-tributylstannylethynyl)pyrimidine-2,4-dione (PubChem CID 11295678) has the molecular formula C23H38N2O5Sn and a molecular weight of 541.28 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-tributylstannylethynyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-tributylstannylethynyl)pyrimidine-2,4-dione
• PubChem CID: 11295678
• Molecular Formula: C23H38N2O5Sn
• Molecular Weight: 541.28 g/mol
• Exact Mass: 542.18
• IUPAC Name: 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-tributylstannylethynyl)pyrimidine-2,4-dione
• SMILES: CCCC[Sn](C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O)(CCCC)CCCC
• InChI: InChI=1S/C11H11N2O5.3C4H9.Sn/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9;3*1-3-4-2;/h4,7-9,14-15H,3,5H2,(H,12,16,17);3*1,3-4H2,2H3;/t7-,8+,9+;;;;/m0..../s1
• InChIKey: XSGJIMUZIGIJGY-OLTRZSQBSA-N
• XLogP: 2.92
• TPSA: 104.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.28
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-tributylstannylethynyl)pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-tributylstannylethynyl)pyrimidine-2,4-dione (CID 11295678) is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-tributylstannylethynyl)pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-tributylstannylethynyl)pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-tributylstannylethynyl)pyrimidine-2,4-dione is CCCC[Sn](C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O)(CCCC)CCCC.

What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-tributylstannylethynyl)pyrimidine-2,4-dione?

The InChIKey is XSGJIMUZIGIJGY-OLTRZSQBSA-N. The full InChI is InChI=1S/C11H11N2O5.3C4H9.Sn/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9;3*1-3-4-2;/h4,7-9,14-15H,3,5H2,(H,12,16,17);3*1,3-4H2,2H3;/t7-,8+,9+;;;;/m0..../s1.

What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-tributylstannylethynyl)pyrimidine-2,4-dione?

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-tributylstannylethynyl)pyrimidine-2,4-dione has a molecular weight of 541.28 g/mol, XLogP of 2.92, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-tributylstannylethynyl)pyrimidine-2,4-dione is sourced from PubChem (CID 11295678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).