[3-[[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]oxy-hydroxyphosphoryl]oxy-2-acetyloxypropyl] acetate

C17H28N3O10PS — CID 174993031

About [3-[[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]oxy-hydroxyphosphoryl]oxy-2-acetyloxypropyl] acetate

[3-[[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]oxy-hydroxyphosphoryl]oxy-2-acetyloxypropyl] acetate (PubChem CID 174993031) has the molecular formula C17H28N3O10PS and a molecular weight of 497.46 g/mol. Its IUPAC name is [3-[[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]oxy-hydroxyphosphoryl]oxy-2-acetyloxypropyl] acetate.

Molecular Properties

• Compound Name: [3-[[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]oxy-hydroxyphosphoryl]oxy-2-acetyloxypropyl] acetate
• PubChem CID: 174993031
• Molecular Formula: C17H28N3O10PS
• Molecular Weight: 497.46 g/mol
• Exact Mass: 497.12
• IUPAC Name: [3-[[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]oxy-hydroxyphosphoryl]oxy-2-acetyloxypropyl] acetate
• SMILES: CC(=O)OCC(COP(=O)(O)ONC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12)OC(C)=O
• InChI: InChI=1S/C17H28N3O10PS/c1-10(21)27-7-12(29-11(2)22)8-28-31(25,26)30-20-15(23)6-4-3-5-14-16-13(9-32-14)18-17(24)19-16/h12-14,16H,3-9H2,1-2H3,(H,20,23)(H,25,26)(H2,18,19,24)/t12?,13-,14?,16-/m0/s1
• InChIKey: WNBKYYZFBCJXJL-HTHKGWQXSA-N
• XLogP: 0.37
• TPSA: 178.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.46
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]oxy-hydroxyphosphoryl]oxy-2-acetyloxypropyl] acetate?

The IUPAC name of [3-[[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]oxy-hydroxyphosphoryl]oxy-2-acetyloxypropyl] acetate (CID 174993031) is [3-[[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]oxy-hydroxyphosphoryl]oxy-2-acetyloxypropyl] acetate.

What is the SMILES notation for [3-[[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]oxy-hydroxyphosphoryl]oxy-2-acetyloxypropyl] acetate?

The canonical SMILES for [3-[[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]oxy-hydroxyphosphoryl]oxy-2-acetyloxypropyl] acetate is CC(=O)OCC(COP(=O)(O)ONC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12)OC(C)=O.

What is the InChIKey of [3-[[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]oxy-hydroxyphosphoryl]oxy-2-acetyloxypropyl] acetate?

The InChIKey is WNBKYYZFBCJXJL-HTHKGWQXSA-N. The full InChI is InChI=1S/C17H28N3O10PS/c1-10(21)27-7-12(29-11(2)22)8-28-31(25,26)30-20-15(23)6-4-3-5-14-16-13(9-32-14)18-17(24)19-16/h12-14,16H,3-9H2,1-2H3,(H,20,23)(H,25,26)(H2,18,19,24)/t12?,13-,14?,16-/m0/s1.

What are the key properties of [3-[[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]oxy-hydroxyphosphoryl]oxy-2-acetyloxypropyl] acetate?

[3-[[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]oxy-hydroxyphosphoryl]oxy-2-acetyloxypropyl] acetate has a molecular weight of 497.46 g/mol, XLogP of 0.37, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]oxy-hydroxyphosphoryl]oxy-2-acetyloxypropyl] acetate is sourced from PubChem (CID 174993031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).