tris(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);chromium(3+);tris(pyridine-2-carboxylate)

C48H60CrN9O15S3 — CID 173051234

About tris(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);chromium(3+);tris(pyridine-2-carboxylate)

tris(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);chromium(3+);tris(pyridine-2-carboxylate) (PubChem CID 173051234) has the molecular formula C48H60CrN9O15S3 and a molecular weight of 1151.25 g/mol. Its IUPAC name is tris(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);chromium(3+);tris(pyridine-2-carboxylate).

Molecular Properties

• Compound Name: tris(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);chromium(3+);tris(pyridine-2-carboxylate)
• PubChem CID: 173051234
• Molecular Formula: C48H60CrN9O15S3
• Molecular Weight: 1151.25 g/mol
• Exact Mass: 1150.28
• IUPAC Name: tris(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);chromium(3+);tris(pyridine-2-carboxylate)
• SMILES: O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.[Cr+3]
• InChI: InChI=1S/3C10H16N2O3S.3C6H5NO2.Cr/c3*13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;3*8-6(9)5-3-1-2-4-7-5;/h3*6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);3*1-4H,(H,8,9);/q;;;;;;+3/p-3/t3*6-,7-,9-;;;;/m000..../s1
• InChIKey: UZWXCCRKONIXMA-BJPAXTHWSA-K
• XLogP: 0.72
• TPSA: 394.35 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.25
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

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 tris(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);chromium(3+);tris(pyridine-2-carboxylate)?

The IUPAC name of tris(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);chromium(3+);tris(pyridine-2-carboxylate) (CID 173051234) is tris(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);chromium(3+);tris(pyridine-2-carboxylate).

What is the SMILES notation for tris(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);chromium(3+);tris(pyridine-2-carboxylate)?

The canonical SMILES for tris(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);chromium(3+);tris(pyridine-2-carboxylate) is O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.[Cr+3].

What is the InChIKey of tris(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);chromium(3+);tris(pyridine-2-carboxylate)?

The InChIKey is UZWXCCRKONIXMA-BJPAXTHWSA-K. The full InChI is InChI=1S/3C10H16N2O3S.3C6H5NO2.Cr/c3*13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;3*8-6(9)5-3-1-2-4-7-5;/h3*6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);3*1-4H,(H,8,9);/q;;;;;;+3/p-3/t3*6-,7-,9-;;;;/m000..../s1.

What are the key properties of tris(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);chromium(3+);tris(pyridine-2-carboxylate)?

tris(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);chromium(3+);tris(pyridine-2-carboxylate) has a molecular weight of 1151.25 g/mol, XLogP of 0.72, 18 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tris(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);chromium(3+);tris(pyridine-2-carboxylate) is sourced from PubChem (CID 173051234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).