[(3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate

C22H28N2O6S2 — CID 174194938

About [(3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate

[(3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate (PubChem CID 174194938) has the molecular formula C22H28N2O6S2 and a molecular weight of 480.61 g/mol. Its IUPAC name is [(3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate.

Molecular Properties

• Compound Name: [(3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate
• PubChem CID: 174194938
• Molecular Formula: C22H28N2O6S2
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.14
• IUPAC Name: [(3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate
• SMILES: Cc1cn([C@H]2C[C@@H](OC(=O)c3ccccc3C(C)SSC(C)C)C(CO)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C22H28N2O6S2/c1-12(2)31-32-14(4)15-7-5-6-8-16(15)21(27)30-17-9-19(29-18(17)11-25)24-10-13(3)20(26)23-22(24)28/h5-8,10,12,14,17-19,25H,9,11H2,1-4H3,(H,23,26,28)/t14?,17-,18?,19-/m1/s1
• InChIKey: WNKCOTNXNTXQEY-UQLAQWHTSA-N
• XLogP: 3.20
• TPSA: 110.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate?

The IUPAC name of [(3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate (CID 174194938) is [(3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate.

What is the SMILES notation for [(3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate?

The canonical SMILES for [(3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate is Cc1cn([C@H]2C[C@@H](OC(=O)c3ccccc3C(C)SSC(C)C)C(CO)O2)c(=O)[nH]c1=O.

What is the InChIKey of [(3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate?

The InChIKey is WNKCOTNXNTXQEY-UQLAQWHTSA-N. The full InChI is InChI=1S/C22H28N2O6S2/c1-12(2)31-32-14(4)15-7-5-6-8-16(15)21(27)30-17-9-19(29-18(17)11-25)24-10-13(3)20(26)23-22(24)28/h5-8,10,12,14,17-19,25H,9,11H2,1-4H3,(H,23,26,28)/t14?,17-,18?,19-/m1/s1.

What are the key properties of [(3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate?

[(3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate has a molecular weight of 480.61 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate is sourced from PubChem (CID 174194938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).