Bucladesine

C₁₈H₂₄N₅O₈P — CID 9687

About Bucladesine

Bucladesine (PubChem CID 9687) has the molecular formula C₁₈H₂₄N₅O₈P and a molecular weight of 469.39 g/mol. Its IUPAC name is [(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate.

Molecular Properties

• Compound Name: Bucladesine
• PubChem CID: 9687
• Molecular Formula: C₁₈H₂₄N₅O₈P
• Molecular Weight: 469.39 g/mol
• Exact Mass: 469.14
• IUPAC Name: [(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate
• SMILES: CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1OC(=O)CCC
• InChI: InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,15-,18-/m1/s1
• InChIKey: CJGYSWNGNKCJSB-YVLZZHOMSA-N
• XLogP: 1.69
• TPSA: 163.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.39
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Bucladesine?

The IUPAC name of Bucladesine (CID 9687) is [(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate.

What is the SMILES notation for Bucladesine?

The canonical SMILES for Bucladesine is CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1OC(=O)CCC.

What is the InChIKey of Bucladesine?

The InChIKey is CJGYSWNGNKCJSB-YVLZZHOMSA-N. The full InChI is InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,15-,18-/m1/s1.

What are the key properties of Bucladesine?

Bucladesine has a molecular weight of 469.39 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Bucladesine is sourced from PubChem (CID 9687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 9687 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 415 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.