[(2R,3R,4R,5R)-5-(5-acetamido-2-oxo-7-propan-2-yloxy-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate

C21H26N4O10S — CID 68563172

About [(2R,3R,4R,5R)-5-(5-acetamido-2-oxo-7-propan-2-yloxy-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-5-(5-acetamido-2-oxo-7-propan-2-yloxy-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate (PubChem CID 68563172) has the molecular formula C21H26N4O10S and a molecular weight of 526.52 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(5-acetamido-2-oxo-7-propan-2-yloxy-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(5-acetamido-2-oxo-7-propan-2-yloxy-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
• PubChem CID: 68563172
• Molecular Formula: C21H26N4O10S
• Molecular Weight: 526.52 g/mol
• Exact Mass: 526.14
• IUPAC Name: [(2R,3R,4R,5R)-5-(5-acetamido-2-oxo-7-propan-2-yloxy-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
• SMILES: CC(=O)Nc1nc(OC(C)C)c2sc(=O)n([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2n1
• InChI: InChI=1S/C21H26N4O10S/c1-8(2)32-18-16-17(23-20(24-18)22-9(3)26)25(21(30)36-16)19-15(34-12(6)29)14(33-11(5)28)13(35-19)7-31-10(4)27/h8,13-15,19H,7H2,1-6H3,(H,22,23,24,26)/t13-,14-,15-,19-/m1/s1
• InChIKey: DNNORWPRWSRITI-DEXNDLTESA-N
• XLogP: 0.92
• TPSA: 174.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.52
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(5-acetamido-2-oxo-7-propan-2-yloxy-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R)-5-(5-acetamido-2-oxo-7-propan-2-yloxy-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate (CID 68563172) is [(2R,3R,4R,5R)-5-(5-acetamido-2-oxo-7-propan-2-yloxy-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(5-acetamido-2-oxo-7-propan-2-yloxy-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(5-acetamido-2-oxo-7-propan-2-yloxy-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate is CC(=O)Nc1nc(OC(C)C)c2sc(=O)n([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2n1.

What is the InChIKey of [(2R,3R,4R,5R)-5-(5-acetamido-2-oxo-7-propan-2-yloxy-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate?

The InChIKey is DNNORWPRWSRITI-DEXNDLTESA-N. The full InChI is InChI=1S/C21H26N4O10S/c1-8(2)32-18-16-17(23-20(24-18)22-9(3)26)25(21(30)36-16)19-15(34-12(6)29)14(33-11(5)28)13(35-19)7-31-10(4)27/h8,13-15,19H,7H2,1-6H3,(H,22,23,24,26)/t13-,14-,15-,19-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(5-acetamido-2-oxo-7-propan-2-yloxy-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate?

[(2R,3R,4R,5R)-5-(5-acetamido-2-oxo-7-propan-2-yloxy-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate has a molecular weight of 526.52 g/mol, XLogP of 0.92, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(5-acetamido-2-oxo-7-propan-2-yloxy-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 68563172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).