Disodium;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;hydrate

C₃₀H₂₅Br₂HgN₂Na₂O₉S — CID 173175531

About Disodium;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;hydrate

Disodium;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;hydrate (PubChem CID 173175531) has the molecular formula C₃₀H₂₅Br₂HgN₂Na₂O₉S and a molecular weight of 995.98 g/mol. Its IUPAC name is disodium;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;hydrate.

Molecular Properties

• Compound Name: Disodium;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;hydrate
• PubChem CID: 173175531
• Molecular Formula: C₃₀H₂₅Br₂HgN₂Na₂O₉S
• Molecular Weight: 995.98 g/mol
• Exact Mass: 994.91
• IUPAC Name: disodium;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;hydrate
• SMILES: O.O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)cc-2oc2c([Hg])c([O-])c(Br)cc12.[Na+].[Na+]
• InChI: InChI=1S/C20H9Br2O5.C10H16N2O3S.Hg.2Na.H2O/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26;13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;;;;/h1-7,24H,(H,25,26);6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);;;;1H2/q;;;2*+1;/p-2/t;6-,7-,9-;;;;/m.0..../s1
• InChIKey: KMAPKAAYUZEGJB-DZHRVNMDSA-L
• XLogP: -3.32
• TPSA: 203.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	995.98
LogP ≤ 5	-3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Disodium;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;hydrate?

The IUPAC name of Disodium;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;hydrate (CID 173175531) is disodium;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;hydrate.

What is the SMILES notation for Disodium;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;hydrate?

The canonical SMILES for Disodium;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;hydrate is O.O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)cc-2oc2c([Hg])c([O-])c(Br)cc12.[Na+].[Na+].

What is the InChIKey of Disodium;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;hydrate?

The InChIKey is KMAPKAAYUZEGJB-DZHRVNMDSA-L. The full InChI is InChI=1S/C20H9Br2O5.C10H16N2O3S.Hg.2Na.H2O/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26;13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;;;;/h1-7,24H,(H,25,26);6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);;;;1H2/q;;;2*+1;/p-2/t;6-,7-,9-;;;;/m.0..../s1.

What are the key properties of Disodium;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;hydrate?

Disodium;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;hydrate has a molecular weight of 995.98 g/mol, XLogP of -3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Disodium;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;hydrate is sourced from PubChem (CID 173175531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 173175531 — identifiers, structure, computed properties (public domain)

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