ethoxy-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]phosphinic acid

C7H13N2O4PS — CID 100972551

About ethoxy-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]phosphinic acid

ethoxy-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]phosphinic acid (PubChem CID 100972551) has the molecular formula C7H13N2O4PS and a molecular weight of 252.23 g/mol. Its IUPAC name is ethoxy-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]phosphinic acid.

Molecular Properties

• Compound Name: ethoxy-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]phosphinic acid
• PubChem CID: 100972551
• Molecular Formula: C7H13N2O4PS
• Molecular Weight: 252.23 g/mol
• Exact Mass: 252.03
• IUPAC Name: ethoxy-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]phosphinic acid
• SMILES: CCOP(=O)(O)[C@@H]1SCC2NC(=O)NC21
• InChI: InChI=1S/C7H13N2O4PS/c1-2-13-14(11,12)6-5-4(3-15-6)8-7(10)9-5/h4-6H,2-3H2,1H3,(H,11,12)(H2,8,9,10)/t4?,5?,6-/m1/s1
• InChIKey: WQCJFPJJUMXWGM-JMMWHDCWSA-N
• XLogP: 0.33
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	252.23
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethoxy-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]phosphinic acid?

The IUPAC name of ethoxy-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]phosphinic acid (CID 100972551) is ethoxy-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]phosphinic acid.

What is the SMILES notation for ethoxy-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]phosphinic acid?

The canonical SMILES for ethoxy-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]phosphinic acid is CCOP(=O)(O)[C@@H]1SCC2NC(=O)NC21.

What is the InChIKey of ethoxy-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]phosphinic acid?

The InChIKey is WQCJFPJJUMXWGM-JMMWHDCWSA-N. The full InChI is InChI=1S/C7H13N2O4PS/c1-2-13-14(11,12)6-5-4(3-15-6)8-7(10)9-5/h4-6H,2-3H2,1H3,(H,11,12)(H2,8,9,10)/t4?,5?,6-/m1/s1.

What are the key properties of ethoxy-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]phosphinic acid?

ethoxy-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]phosphinic acid has a molecular weight of 252.23 g/mol, XLogP of 0.33, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethoxy-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]phosphinic acid is sourced from PubChem (CID 100972551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).