8-(2,6-dioxo-3H-purin-9-yl)-1,3,7-trimethylpurine-2,6-dione

C13H12N8O4 — CID 91208652

IUPAC8-(2,6-dioxo-3H-purin-9-yl)-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(-n3cnc4c(=O)[nH]c(=O)[nH]c43)n2C)n(C)c1=O
InChIInChI=1S/C13H12N8O4/c1-18-6-8(19(2)13(25)20(3)10(6)23)16-12(18)21-4-14-5-7(21)15-11(24)17-9(5)22/h4H,1-3H3,(H2,15,17,22,24)
InChIKeyYOQDBVAVIWAIRF-UHFFFAOYSA-N
MW344.29 g/mol
LogP-2.31
Rot. Bonds1

About 8-(2,6-dioxo-3H-purin-9-yl)-1,3,7-trimethylpurine-2,6-dione

8-(2,6-dioxo-3H-purin-9-yl)-1,3,7-trimethylpurine-2,6-dione (PubChem CID 91208652) has the molecular formula C13H12N8O4 and a molecular weight of 344.29 g/mol. Its IUPAC name is 8-(2,6-dioxo-3H-purin-9-yl)-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2,6-dioxo-3H-purin-9-yl)-1,3,7-trimethylpurine-2,6-dione
PubChem CID91208652
Molecular FormulaC13H12N8O4
Molecular Weight344.29 g/mol
Exact Mass344.10
IUPAC Name8-(2,6-dioxo-3H-purin-9-yl)-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(-n3cnc4c(=O)[nH]c(=O)[nH]c43)n2C)n(C)c1=O
InChIInChI=1S/C13H12N8O4/c1-18-6-8(19(2)13(25)20(3)10(6)23)16-12(18)21-4-14-5-7(21)15-11(24)17-9(5)22/h4H,1-3H3,(H2,15,17,22,24)
InChIKeyYOQDBVAVIWAIRF-UHFFFAOYSA-N
XLogP-2.31
TPSA145.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 5-2.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 8-(2,6-dioxo-3H-purin-9-yl)-1,3,7-trimethylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(2,6-dioxo-3H-purin-9-yl)-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-(2,6-dioxo-3H-purin-9-yl)-1,3,7-trimethylpurine-2,6-dione (CID 91208652) is 8-(2,6-dioxo-3H-purin-9-yl)-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-(2,6-dioxo-3H-purin-9-yl)-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-(2,6-dioxo-3H-purin-9-yl)-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(-n3cnc4c(=O)[nH]c(=O)[nH]c43)n2C)n(C)c1=O.
What is the InChIKey of 8-(2,6-dioxo-3H-purin-9-yl)-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is YOQDBVAVIWAIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N8O4/c1-18-6-8(19(2)13(25)20(3)10(6)23)16-12(18)21-4-14-5-7(21)15-11(24)17-9(5)22/h4H,1-3H3,(H2,15,17,22,24).
What are the key properties of 8-(2,6-dioxo-3H-purin-9-yl)-1,3,7-trimethylpurine-2,6-dione?
8-(2,6-dioxo-3H-purin-9-yl)-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 344.29 g/mol, XLogP of -2.31, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-dioxo-3H-purin-9-yl)-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 91208652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).