3,7,9-trimethylpurine-6,8-dione

C8H10N4O2 — CID 163041436

IUPAC3,7,9-trimethylpurine-6,8-dione
SMILESCn1cnc(=O)c2c1n(C)c(=O)n2C
InChIInChI=1S/C8H10N4O2/c1-10-4-9-6(13)5-7(10)12(3)8(14)11(5)2/h4H,1-3H3
InChIKeyNWCPBHZYJHWSEL-UHFFFAOYSA-N
MW194.19 g/mol
LogP-1.03
Rot. Bonds

About 3,7,9-trimethylpurine-6,8-dione

3,7,9-trimethylpurine-6,8-dione (PubChem CID 163041436) has the molecular formula C8H10N4O2 and a molecular weight of 194.19 g/mol. Its IUPAC name is 3,7,9-trimethylpurine-6,8-dione.

Molecular Properties

Compound Name3,7,9-trimethylpurine-6,8-dione
PubChem CID163041436
Molecular FormulaC8H10N4O2
Molecular Weight194.19 g/mol
Exact Mass194.08
IUPAC Name3,7,9-trimethylpurine-6,8-dione
SMILESCn1cnc(=O)c2c1n(C)c(=O)n2C
InChIInChI=1S/C8H10N4O2/c1-10-4-9-6(13)5-7(10)12(3)8(14)11(5)2/h4H,1-3H3
InChIKeyNWCPBHZYJHWSEL-UHFFFAOYSA-N
XLogP-1.03
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 5-1.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,7,9-trimethylpurine-6,8-dione?
The IUPAC name of 3,7,9-trimethylpurine-6,8-dione (CID 163041436) is 3,7,9-trimethylpurine-6,8-dione.
What is the SMILES notation for 3,7,9-trimethylpurine-6,8-dione?
The canonical SMILES for 3,7,9-trimethylpurine-6,8-dione is Cn1cnc(=O)c2c1n(C)c(=O)n2C.
What is the InChIKey of 3,7,9-trimethylpurine-6,8-dione?
The InChIKey is NWCPBHZYJHWSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2/c1-10-4-9-6(13)5-7(10)12(3)8(14)11(5)2/h4H,1-3H3.
What are the key properties of 3,7,9-trimethylpurine-6,8-dione?
3,7,9-trimethylpurine-6,8-dione has a molecular weight of 194.19 g/mol, XLogP of -1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,9-trimethylpurine-6,8-dione is sourced from PubChem (CID 163041436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).