Mannomustine

C₁₀H₂₂Cl₂N₂O₄ — CID 3033867

About Mannomustine

Mannomustine (PubChem CID 3033867) has the molecular formula C₁₀H₂₂Cl₂N₂O₄ and a molecular weight of 305.20 g/mol. Its IUPAC name is (2R,3R,4R,5R)-1,6-bis(2-chloroethylamino)hexane-2,3,4,5-tetrol.

Molecular Properties

• Compound Name: Mannomustine
• PubChem CID: 3033867
• Molecular Formula: C₁₀H₂₂Cl₂N₂O₄
• Molecular Weight: 305.20 g/mol
• Exact Mass: 304.10
• IUPAC Name: (2R,3R,4R,5R)-1,6-bis(2-chloroethylamino)hexane-2,3,4,5-tetrol
• SMILES: O[C@@H]([C@H](O)[C@H](O)CNCCCl)[C@H](O)CNCCCl
• InChI: InChI=1S/C10H22Cl2N2O4/c11-1-3-13-5-7(15)9(17)10(18)8(16)6-14-4-2-12/h7-10,13-18H,1-6H2/t7-,8-,9-,10-/m1/s1
• InChIKey: MQXVYODZCMMZEM-ZYUZMQFOSA-N
• XLogP: -1.91
• TPSA: 104.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	305.20
LogP ≤ 5	-1.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Mannomustine?

The IUPAC name of Mannomustine (CID 3033867) is (2R,3R,4R,5R)-1,6-bis(2-chloroethylamino)hexane-2,3,4,5-tetrol.

What is the SMILES notation for Mannomustine?

The canonical SMILES for Mannomustine is O[C@@H]([C@H](O)[C@H](O)CNCCCl)[C@H](O)CNCCCl.

What is the InChIKey of Mannomustine?

The InChIKey is MQXVYODZCMMZEM-ZYUZMQFOSA-N. The full InChI is InChI=1S/C10H22Cl2N2O4/c11-1-3-13-5-7(15)9(17)10(18)8(16)6-14-4-2-12/h7-10,13-18H,1-6H2/t7-,8-,9-,10-/m1/s1.

What are the key properties of Mannomustine?

Mannomustine has a molecular weight of 305.20 g/mol, XLogP of -1.91, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Mannomustine is sourced from PubChem (CID 3033867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3033867 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1633 — approved-drug record (CC BY-SA 4.0)

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