2,9-Diacetylguanine

C₉H₉N₅O₃ — CID 135433594

About 2,9-Diacetylguanine

2,9-Diacetylguanine (PubChem CID 135433594) has the molecular formula C₉H₉N₅O₃ and a molecular weight of 235.20 g/mol. Its IUPAC name is N-(9-acetyl-6-oxo-1H-purin-2-yl)acetamide.

Molecular Properties

• Compound Name: 2,9-Diacetylguanine
• PubChem CID: 135433594
• Molecular Formula: C₉H₉N₅O₃
• Molecular Weight: 235.20 g/mol
• Exact Mass: 235.07
• IUPAC Name: N-(9-acetyl-6-oxo-1H-purin-2-yl)acetamide
• SMILES: CC(=O)Nc1nc2c(ncn2C(C)=O)c(=O)[nH]1
• InChI: InChI=1S/C9H9N5O3/c1-4(15)11-9-12-7-6(8(17)13-9)10-3-14(7)5(2)16/h3H,1-2H3,(H2,11,12,13,15,17)
• InChIKey: GILZZWCROUGLIS-UHFFFAOYSA-N
• XLogP: -0.26
• TPSA: 109.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	235.20
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,9-Diacetylguanine?

The IUPAC name of 2,9-Diacetylguanine (CID 135433594) is N-(9-acetyl-6-oxo-1H-purin-2-yl)acetamide.

What is the SMILES notation for 2,9-Diacetylguanine?

The canonical SMILES for 2,9-Diacetylguanine is CC(=O)Nc1nc2c(ncn2C(C)=O)c(=O)[nH]1.

What is the InChIKey of 2,9-Diacetylguanine?

The InChIKey is GILZZWCROUGLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O3/c1-4(15)11-9-12-7-6(8(17)13-9)10-3-14(7)5(2)16/h3H,1-2H3,(H2,11,12,13,15,17).

What are the key properties of 2,9-Diacetylguanine?

2,9-Diacetylguanine has a molecular weight of 235.20 g/mol, XLogP of -0.26, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,9-Diacetylguanine is sourced from PubChem (CID 135433594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135433594 — identifiers, structure, computed properties (public domain)

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