Diacetylacyclovir

C₁₂H₁₅N₅O₅ — CID 135433881

About Diacetylacyclovir

Diacetylacyclovir (PubChem CID 135433881) has the molecular formula C₁₂H₁₅N₅O₅ and a molecular weight of 309.28 g/mol. Its IUPAC name is 2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate.

Molecular Properties

• Compound Name: Diacetylacyclovir
• PubChem CID: 135433881
• Molecular Formula: C₁₂H₁₅N₅O₅
• Molecular Weight: 309.28 g/mol
• Exact Mass: 309.11
• IUPAC Name: 2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate
• SMILES: CC(=O)Nc1nc2c(ncn2COCCOC(C)=O)c(=O)[nH]1
• InChI: InChI=1S/C12H15N5O5/c1-7(18)14-12-15-10-9(11(20)16-12)13-5-17(10)6-21-3-4-22-8(2)19/h5H,3-4,6H2,1-2H3,(H2,14,15,16,18,20)
• InChIKey: VBHLKZHSCMQLTI-UHFFFAOYSA-N
• XLogP: -0.38
• TPSA: 128.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	309.28
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Diacetylacyclovir?

The IUPAC name of Diacetylacyclovir (CID 135433881) is 2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate.

What is the SMILES notation for Diacetylacyclovir?

The canonical SMILES for Diacetylacyclovir is CC(=O)Nc1nc2c(ncn2COCCOC(C)=O)c(=O)[nH]1.

What is the InChIKey of Diacetylacyclovir?

The InChIKey is VBHLKZHSCMQLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O5/c1-7(18)14-12-15-10-9(11(20)16-12)13-5-17(10)6-21-3-4-22-8(2)19/h5H,3-4,6H2,1-2H3,(H2,14,15,16,18,20).

What are the key properties of Diacetylacyclovir?

Diacetylacyclovir has a molecular weight of 309.28 g/mol, XLogP of -0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Diacetylacyclovir is sourced from PubChem (CID 135433881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135433881 — identifiers, structure, computed properties (public domain)

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