tert-butyl 2-[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]ethoxy]ethyl hydrogen phosphate

C15H28N3O7PS — CID 140902733

About tert-butyl 2-[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]ethoxy]ethyl hydrogen phosphate

tert-butyl 2-[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]ethoxy]ethyl hydrogen phosphate (PubChem CID 140902733) has the molecular formula C15H28N3O7PS and a molecular weight of 425.44 g/mol. Its IUPAC name is tert-butyl 2-[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]ethoxy]ethyl hydrogen phosphate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]ethoxy]ethyl hydrogen phosphate
• PubChem CID: 140902733
• Molecular Formula: C15H28N3O7PS
• Molecular Weight: 425.44 g/mol
• Exact Mass: 425.14
• IUPAC Name: tert-butyl 2-[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]ethoxy]ethyl hydrogen phosphate
• SMILES: CC(C)(C)OP(=O)(O)OCCOCCNC(=O)CC1SCC2NC(=O)NC21
• InChI: InChI=1S/C15H28N3O7PS/c1-15(2,3)25-26(21,22)24-7-6-23-5-4-16-12(19)8-11-13-10(9-27-11)17-14(20)18-13/h10-11,13H,4-9H2,1-3H3,(H,16,19)(H,21,22)(H2,17,18,20)
• InChIKey: UPPYLJGQJXXSED-UHFFFAOYSA-N
• XLogP: 0.61
• TPSA: 135.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.44
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 tert-butyl 2-[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]ethoxy]ethyl hydrogen phosphate?

The IUPAC name of tert-butyl 2-[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]ethoxy]ethyl hydrogen phosphate (CID 140902733) is tert-butyl 2-[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]ethoxy]ethyl hydrogen phosphate.

What is the SMILES notation for tert-butyl 2-[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]ethoxy]ethyl hydrogen phosphate?

The canonical SMILES for tert-butyl 2-[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]ethoxy]ethyl hydrogen phosphate is CC(C)(C)OP(=O)(O)OCCOCCNC(=O)CC1SCC2NC(=O)NC21.

What is the InChIKey of tert-butyl 2-[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]ethoxy]ethyl hydrogen phosphate?

The InChIKey is UPPYLJGQJXXSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N3O7PS/c1-15(2,3)25-26(21,22)24-7-6-23-5-4-16-12(19)8-11-13-10(9-27-11)17-14(20)18-13/h10-11,13H,4-9H2,1-3H3,(H,16,19)(H,21,22)(H2,17,18,20).

What are the key properties of tert-butyl 2-[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]ethoxy]ethyl hydrogen phosphate?

tert-butyl 2-[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]ethoxy]ethyl hydrogen phosphate has a molecular weight of 425.44 g/mol, XLogP of 0.61, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]ethoxy]ethyl hydrogen phosphate is sourced from PubChem (CID 140902733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).