[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-fluoroanilino)carbamothioylamino]oxan-2-yl]methyl acetate

C21H26FN3O9S — CID 44581228

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-fluoroanilino)carbamothioylamino]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-fluoroanilino)carbamothioylamino]oxan-2-yl]methyl acetate (PubChem CID 44581228) has the molecular formula C21H26FN3O9S and a molecular weight of 515.52 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-fluoroanilino)carbamothioylamino]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-fluoroanilino)carbamothioylamino]oxan-2-yl]methyl acetate
• PubChem CID: 44581228
• Molecular Formula: C21H26FN3O9S
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.14
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-fluoroanilino)carbamothioylamino]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](NC(=S)NNc2ccc(F)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C21H26FN3O9S/c1-10(26)30-9-16-17(31-11(2)27)18(32-12(3)28)19(33-13(4)29)20(34-16)23-21(35)25-24-15-7-5-14(22)6-8-15/h5-8,16-20,24H,9H2,1-4H3,(H2,23,25,35)/t16-,17-,18+,19-,20-/m1/s1
• InChIKey: LENJQFCOJXKJCX-OUUBHVDSSA-N
• XLogP: 0.70
• TPSA: 150.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-fluoroanilino)carbamothioylamino]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-fluoroanilino)carbamothioylamino]oxan-2-yl]methyl acetate (CID 44581228) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-fluoroanilino)carbamothioylamino]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-fluoroanilino)carbamothioylamino]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-fluoroanilino)carbamothioylamino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](NC(=S)NNc2ccc(F)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-fluoroanilino)carbamothioylamino]oxan-2-yl]methyl acetate?

The InChIKey is LENJQFCOJXKJCX-OUUBHVDSSA-N. The full InChI is InChI=1S/C21H26FN3O9S/c1-10(26)30-9-16-17(31-11(2)27)18(32-12(3)28)19(33-13(4)29)20(34-16)23-21(35)25-24-15-7-5-14(22)6-8-15/h5-8,16-20,24H,9H2,1-4H3,(H2,23,25,35)/t16-,17-,18+,19-,20-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-fluoroanilino)carbamothioylamino]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-fluoroanilino)carbamothioylamino]oxan-2-yl]methyl acetate has a molecular weight of 515.52 g/mol, XLogP of 0.70, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-fluoroanilino)carbamothioylamino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 44581228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).