Chlorozotocin

C₉H₁₆ClN₃O₇ — CID 12600646

About Chlorozotocin

Chlorozotocin (PubChem CID 12600646) has the molecular formula C₉H₁₆ClN₃O₇ and a molecular weight of 313.69 g/mol. Its IUPAC name is 1-(2-chloroethyl)-1-nitroso-3-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea.

Molecular Properties

• Compound Name: Chlorozotocin
• PubChem CID: 12600646
• Molecular Formula: C₉H₁₆ClN₃O₇
• Molecular Weight: 313.69 g/mol
• Exact Mass: 313.07
• IUPAC Name: 1-(2-chloroethyl)-1-nitroso-3-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
• SMILES: O=NN(CCCl)C(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C9H16ClN3O7/c10-1-2-13(12-19)9(18)11-5-7(16)6(15)4(3-14)20-8(5)17/h4-8,14-17H,1-3H2,(H,11,18)/t4-,5-,6-,7-,8?/m1/s1
• InChIKey: MYBLAOJMRYYKMS-RTRLPJTCSA-N
• XLogP: -2.28
• TPSA: 151.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	313.69
LogP ≤ 5	-2.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Chlorozotocin?

The IUPAC name of Chlorozotocin (CID 12600646) is 1-(2-chloroethyl)-1-nitroso-3-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea.

What is the SMILES notation for Chlorozotocin?

The canonical SMILES for Chlorozotocin is O=NN(CCCl)C(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of Chlorozotocin?

The InChIKey is MYBLAOJMRYYKMS-RTRLPJTCSA-N. The full InChI is InChI=1S/C9H16ClN3O7/c10-1-2-13(12-19)9(18)11-5-7(16)6(15)4(3-14)20-8(5)17/h4-8,14-17H,1-3H2,(H,11,18)/t4-,5-,6-,7-,8?/m1/s1.

What are the key properties of Chlorozotocin?

Chlorozotocin has a molecular weight of 313.69 g/mol, XLogP of -2.28, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Chlorozotocin is sourced from PubChem (CID 12600646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 12600646 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 612 — approved-drug record (CC BY-SA 4.0)

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