1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(5-thiophen-2-ylthiophen-2-yl)pyrimidine-2,4-dione;methane

C18H20N2O5S2 — CID 121487295

About 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(5-thiophen-2-ylthiophen-2-yl)pyrimidine-2,4-dione;methane

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(5-thiophen-2-ylthiophen-2-yl)pyrimidine-2,4-dione;methane (PubChem CID 121487295) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(5-thiophen-2-ylthiophen-2-yl)pyrimidine-2,4-dione;methane.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(5-thiophen-2-ylthiophen-2-yl)pyrimidine-2,4-dione;methane
• PubChem CID: 121487295
• Molecular Formula: C18H20N2O5S2
• Molecular Weight: 408.50 g/mol
• Exact Mass: 408.08
• IUPAC Name: 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(5-thiophen-2-ylthiophen-2-yl)pyrimidine-2,4-dione;methane
• SMILES: C.O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1ccc(-c2cccs2)s1
• InChI: InChI=1S/C17H16N2O5S2.CH4/c20-8-11-10(21)6-15(24-11)19-7-9(16(22)18-17(19)23)12-3-4-14(26-12)13-2-1-5-25-13;/h1-5,7,10-11,15,20-21H,6,8H2,(H,18,22,23);1H4/t10-,11+,15+;/m0./s1
• InChIKey: VOMWUIBAADWQQJ-MKQWSKFRSA-N
• XLogP: 2.27
• TPSA: 104.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.50
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(5-thiophen-2-ylthiophen-2-yl)pyrimidine-2,4-dione;methane (CID 121487295) is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(5-thiophen-2-ylthiophen-2-yl)pyrimidine-2,4-dione;methane.

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

The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(5-thiophen-2-ylthiophen-2-yl)pyrimidine-2,4-dione;methane is C.O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1ccc(-c2cccs2)s1.

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

The InChIKey is VOMWUIBAADWQQJ-MKQWSKFRSA-N. The full InChI is InChI=1S/C17H16N2O5S2.CH4/c20-8-11-10(21)6-15(24-11)19-7-9(16(22)18-17(19)23)12-3-4-14(26-12)13-2-1-5-25-13;/h1-5,7,10-11,15,20-21H,6,8H2,(H,18,22,23);1H4/t10-,11+,15+;/m0./s1.

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

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(5-thiophen-2-ylthiophen-2-yl)pyrimidine-2,4-dione;methane has a molecular weight of 408.50 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(5-thiophen-2-ylthiophen-2-yl)pyrimidine-2,4-dione;methane is sourced from PubChem (CID 121487295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).