5-[(3aR,4R,6aS)-3-[hydroxy-[(2S,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid

C16H26N2O9S — CID 140584498

About 5-[(3aR,4R,6aS)-3-[hydroxy-[(2S,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid

5-[(3aR,4R,6aS)-3-[hydroxy-[(2S,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid (PubChem CID 140584498) has the molecular formula C16H26N2O9S and a molecular weight of 422.46 g/mol. Its IUPAC name is 5-[(3aR,4R,6aS)-3-[hydroxy-[(2S,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[(3aR,4R,6aS)-3-[hydroxy-[(2S,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
• PubChem CID: 140584498
• Molecular Formula: C16H26N2O9S
• Molecular Weight: 422.46 g/mol
• Exact Mass: 422.14
• IUPAC Name: 5-[(3aR,4R,6aS)-3-[hydroxy-[(2S,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
• SMILES: O=C(O)CCCC[C@H]1SC[C@H]2NC(=O)N(C(O)[C@H]3O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]21
• InChI: InChI=1S/C16H26N2O9S/c19-8(20)4-2-1-3-7-9-6(5-28-7)17-16(26)18(9)14(24)13-11(22)10(21)12(23)15(25)27-13/h6-7,9-15,21-25H,1-5H2,(H,17,26)(H,19,20)/t6-,7-,9-,10+,11+,12+,13+,14?,15+/m1/s1
• InChIKey: BNHRHZINRINTOE-INJMULIESA-N
• XLogP: -2.37
• TPSA: 180.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.46
LogP ≤ 5	-2.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,4R,6aS)-3-[hydroxy-[(2S,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid?

The IUPAC name of 5-[(3aR,4R,6aS)-3-[hydroxy-[(2S,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid (CID 140584498) is 5-[(3aR,4R,6aS)-3-[hydroxy-[(2S,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid.

What is the SMILES notation for 5-[(3aR,4R,6aS)-3-[hydroxy-[(2S,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid?

The canonical SMILES for 5-[(3aR,4R,6aS)-3-[hydroxy-[(2S,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid is O=C(O)CCCC[C@H]1SC[C@H]2NC(=O)N(C(O)[C@H]3O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]21.

What is the InChIKey of 5-[(3aR,4R,6aS)-3-[hydroxy-[(2S,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid?

The InChIKey is BNHRHZINRINTOE-INJMULIESA-N. The full InChI is InChI=1S/C16H26N2O9S/c19-8(20)4-2-1-3-7-9-6(5-28-7)17-16(26)18(9)14(24)13-11(22)10(21)12(23)15(25)27-13/h6-7,9-15,21-25H,1-5H2,(H,17,26)(H,19,20)/t6-,7-,9-,10+,11+,12+,13+,14?,15+/m1/s1.

What are the key properties of 5-[(3aR,4R,6aS)-3-[hydroxy-[(2S,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid?

5-[(3aR,4R,6aS)-3-[hydroxy-[(2S,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid has a molecular weight of 422.46 g/mol, XLogP of -2.37, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aR,4R,6aS)-3-[hydroxy-[(2S,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid is sourced from PubChem (CID 140584498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).