[(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate

C17H21N3O9 — CID 23193

About [(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate

[(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate (PubChem CID 23193) has the molecular formula C17H21N3O9 and a molecular weight of 411.37 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
• PubChem CID: 23193
• Molecular Formula: C17H21N3O9
• Molecular Weight: 411.37 g/mol
• Exact Mass: 411.13
• IUPAC Name: [(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
• SMILES: CC(=O)Nc1ccn([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)n1
• InChI: InChI=1S/C17H21N3O9/c1-8(21)18-13-5-6-20(17(25)19-13)16-15(28-11(4)24)14(27-10(3)23)12(29-16)7-26-9(2)22/h5-6,12,14-16H,7H2,1-4H3,(H,18,19,21,25)/t12-,14-,15+,16-/m1/s1
• InChIKey: SABGQSSAGOWXJK-DMRZNYOFSA-N
• XLogP: -0.47
• TPSA: 152.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.37
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate (CID 23193) is [(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate is CC(=O)Nc1ccn([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)n1.

What is the InChIKey of [(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate?

The InChIKey is SABGQSSAGOWXJK-DMRZNYOFSA-N. The full InChI is InChI=1S/C17H21N3O9/c1-8(21)18-13-5-6-20(17(25)19-13)16-15(28-11(4)24)14(27-10(3)23)12(29-16)7-26-9(2)22/h5-6,12,14-16H,7H2,1-4H3,(H,18,19,21,25)/t12-,14-,15+,16-/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate?

[(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate has a molecular weight of 411.37 g/mol, XLogP of -0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 23193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).