1-acetyl-3,7-dihydropurine-2,6-dione

C7H6N4O3 — CID 67716532

IUPAC1-acetyl-3,7-dihydropurine-2,6-dione
SMILESCC(=O)n1c(=O)[nH]c2nc[nH]c2c1=O
InChIInChI=1S/C7H6N4O3/c1-3(12)11-6(13)4-5(9-2-8-4)10-7(11)14/h2H,1H3,(H,8,9)(H,10,14)
InChIKeyKRYDHLPTKWHKQZ-UHFFFAOYSA-N
MW194.15 g/mol
LogP-0.93
Rot. Bonds

About 1-acetyl-3,7-dihydropurine-2,6-dione

1-acetyl-3,7-dihydropurine-2,6-dione (PubChem CID 67716532) has the molecular formula C7H6N4O3 and a molecular weight of 194.15 g/mol. Its IUPAC name is 1-acetyl-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-acetyl-3,7-dihydropurine-2,6-dione
PubChem CID67716532
Molecular FormulaC7H6N4O3
Molecular Weight194.15 g/mol
Exact Mass194.04
IUPAC Name1-acetyl-3,7-dihydropurine-2,6-dione
SMILESCC(=O)n1c(=O)[nH]c2nc[nH]c2c1=O
InChIInChI=1S/C7H6N4O3/c1-3(12)11-6(13)4-5(9-2-8-4)10-7(11)14/h2H,1H3,(H,8,9)(H,10,14)
InChIKeyKRYDHLPTKWHKQZ-UHFFFAOYSA-N
XLogP-0.93
TPSA100.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.15
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3,7-dihydropurine-2,6-dione?
The IUPAC name of 1-acetyl-3,7-dihydropurine-2,6-dione (CID 67716532) is 1-acetyl-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 1-acetyl-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 1-acetyl-3,7-dihydropurine-2,6-dione is CC(=O)n1c(=O)[nH]c2nc[nH]c2c1=O.
What is the InChIKey of 1-acetyl-3,7-dihydropurine-2,6-dione?
The InChIKey is KRYDHLPTKWHKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O3/c1-3(12)11-6(13)4-5(9-2-8-4)10-7(11)14/h2H,1H3,(H,8,9)(H,10,14).
What are the key properties of 1-acetyl-3,7-dihydropurine-2,6-dione?
1-acetyl-3,7-dihydropurine-2,6-dione has a molecular weight of 194.15 g/mol, XLogP of -0.93, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 67716532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).