8-(2-oxopropyl)purine-2,6-dione

C8H6N4O3 — CID 67939895

IUPAC8-(2-oxopropyl)purine-2,6-dione
SMILESCC(=O)CC1=NC2=NC(=O)NC(=O)C2=N1
InChIInChI=1S/C8H6N4O3/c1-3(13)2-4-9-5-6(10-4)11-8(15)12-7(5)14/h2H2,1H3,(H,12,14,15)
InChIKeyVNQIRJUWEPDLLL-UHFFFAOYSA-N
MW206.16 g/mol
LogP-0.53
Rot. Bonds2

About 8-(2-oxopropyl)purine-2,6-dione

8-(2-oxopropyl)purine-2,6-dione (PubChem CID 67939895) has the molecular formula C8H6N4O3 and a molecular weight of 206.16 g/mol. Its IUPAC name is 8-(2-oxopropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(2-oxopropyl)purine-2,6-dione
PubChem CID67939895
Molecular FormulaC8H6N4O3
Molecular Weight206.16 g/mol
Exact Mass206.04
IUPAC Name8-(2-oxopropyl)purine-2,6-dione
SMILESCC(=O)CC1=NC2=NC(=O)NC(=O)C2=N1
InChIInChI=1S/C8H6N4O3/c1-3(13)2-4-9-5-6(10-4)11-8(15)12-7(5)14/h2H2,1H3,(H,12,14,15)
InChIKeyVNQIRJUWEPDLLL-UHFFFAOYSA-N
XLogP-0.53
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(2-oxopropyl)purine-2,6-dione?
The IUPAC name of 8-(2-oxopropyl)purine-2,6-dione (CID 67939895) is 8-(2-oxopropyl)purine-2,6-dione.
What is the SMILES notation for 8-(2-oxopropyl)purine-2,6-dione?
The canonical SMILES for 8-(2-oxopropyl)purine-2,6-dione is CC(=O)CC1=NC2=NC(=O)NC(=O)C2=N1.
What is the InChIKey of 8-(2-oxopropyl)purine-2,6-dione?
The InChIKey is VNQIRJUWEPDLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O3/c1-3(13)2-4-9-5-6(10-4)11-8(15)12-7(5)14/h2H2,1H3,(H,12,14,15).
What are the key properties of 8-(2-oxopropyl)purine-2,6-dione?
8-(2-oxopropyl)purine-2,6-dione has a molecular weight of 206.16 g/mol, XLogP of -0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-oxopropyl)purine-2,6-dione is sourced from PubChem (CID 67939895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).