2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl 2,3-bis(2-methylpentadecanoyloxy)propyl phosphate;triethylazanium

C53H103N4O10PS — CID 161090509

About 2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl 2,3-bis(2-methylpentadecanoyloxy)propyl phosphate;triethylazanium

2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl 2,3-bis(2-methylpentadecanoyloxy)propyl phosphate;triethylazanium (PubChem CID 161090509) has the molecular formula C53H103N4O10PS and a molecular weight of 1019.47 g/mol. Its IUPAC name is 2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl 2,3-bis(2-methylpentadecanoyloxy)propyl phosphate;triethylazanium.

Molecular Properties

• Compound Name: 2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl 2,3-bis(2-methylpentadecanoyloxy)propyl phosphate;triethylazanium
• PubChem CID: 161090509
• Molecular Formula: C53H103N4O10PS
• Molecular Weight: 1019.47 g/mol
• Exact Mass: 1018.71
• IUPAC Name: 2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl 2,3-bis(2-methylpentadecanoyloxy)propyl phosphate;triethylazanium
• SMILES: CCCCCCCCCCCCCC(C)C(=O)OCC(COP(=O)([O-])OCCNC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12)OC(=O)C(C)CCCCCCCCCCCCC.CC[NH+](CC)CC
• InChI: InChI=1S/C47H88N3O10PS.C6H15N/c1-5-7-9-11-13-15-17-19-21-23-25-29-38(3)45(52)57-35-40(60-46(53)39(4)30-26-24-22-20-18-16-14-12-10-8-6-2)36-59-61(55,56)58-34-33-48-43(51)32-28-27-31-42-44-41(37-62-42)49-47(54)50-44;1-4-7(5-2)6-3/h38-42,44H,5-37H2,1-4H3,(H,48,51)(H,55,56)(H2,49,50,54);4-6H2,1-3H3/t38?,39?,40?,41-,42?,44-;/m0./s1
• InChIKey: UHCJPYKXNUBVHI-WWCRXENJSA-N
• XLogP: 10.39
• TPSA: 185.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 44
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.47
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl 2,3-bis(2-methylpentadecanoyloxy)propyl phosphate;triethylazanium?

The IUPAC name of 2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl 2,3-bis(2-methylpentadecanoyloxy)propyl phosphate;triethylazanium (CID 161090509) is 2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl 2,3-bis(2-methylpentadecanoyloxy)propyl phosphate;triethylazanium.

What is the SMILES notation for 2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl 2,3-bis(2-methylpentadecanoyloxy)propyl phosphate;triethylazanium?

The canonical SMILES for 2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl 2,3-bis(2-methylpentadecanoyloxy)propyl phosphate;triethylazanium is CCCCCCCCCCCCCC(C)C(=O)OCC(COP(=O)([O-])OCCNC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12)OC(=O)C(C)CCCCCCCCCCCCC.CC[NH+](CC)CC.

What is the InChIKey of 2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl 2,3-bis(2-methylpentadecanoyloxy)propyl phosphate;triethylazanium?

The InChIKey is UHCJPYKXNUBVHI-WWCRXENJSA-N. The full InChI is InChI=1S/C47H88N3O10PS.C6H15N/c1-5-7-9-11-13-15-17-19-21-23-25-29-38(3)45(52)57-35-40(60-46(53)39(4)30-26-24-22-20-18-16-14-12-10-8-6-2)36-59-61(55,56)58-34-33-48-43(51)32-28-27-31-42-44-41(37-62-42)49-47(54)50-44;1-4-7(5-2)6-3/h38-42,44H,5-37H2,1-4H3,(H,48,51)(H,55,56)(H2,49,50,54);4-6H2,1-3H3/t38?,39?,40?,41-,42?,44-;/m0./s1.

What are the key properties of 2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl 2,3-bis(2-methylpentadecanoyloxy)propyl phosphate;triethylazanium?

2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl 2,3-bis(2-methylpentadecanoyloxy)propyl phosphate;triethylazanium has a molecular weight of 1019.47 g/mol, XLogP of 10.39, 44 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl 2,3-bis(2-methylpentadecanoyloxy)propyl phosphate;triethylazanium is sourced from PubChem (CID 161090509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).