1,3,7-trimethylpurine-2,6-dione

C16H20N8O4 — CID 19781185

IUPAC1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/2C8H10N4O2/c2*1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h2*4H,1-3H3
InChIKeyQCOZYUGXYJSINC-UHFFFAOYSA-N
MW388.39 g/mol
LogP-2.06
Rot. Bonds

About 1,3,7-trimethylpurine-2,6-dione

1,3,7-trimethylpurine-2,6-dione (PubChem CID 19781185) has the molecular formula C16H20N8O4 and a molecular weight of 388.39 g/mol. Its IUPAC name is 1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethylpurine-2,6-dione
PubChem CID19781185
Molecular FormulaC16H20N8O4
Molecular Weight388.39 g/mol
Exact Mass388.16
IUPAC Name1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/2C8H10N4O2/c2*1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h2*4H,1-3H3
InChIKeyQCOZYUGXYJSINC-UHFFFAOYSA-N
XLogP-2.06
TPSA123.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.39
LogP ≤ 5-2.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 1,3,7-trimethylpurine-2,6-dione (CID 19781185) is 1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of 1,3,7-trimethylpurine-2,6-dione?
The InChIKey is QCOZYUGXYJSINC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H10N4O2/c2*1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h2*4H,1-3H3.
What are the key properties of 1,3,7-trimethylpurine-2,6-dione?
1,3,7-trimethylpurine-2,6-dione has a molecular weight of 388.39 g/mol, XLogP of -2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 19781185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).