1,3,9-trimethylpurine-2,6-dione

C8H10N4O2 — CID 1326

IUPAC1,3,9-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2ncn(C)c2n(C)c1=O
InChIInChI=1S/C8H10N4O2/c1-10-4-9-5-6(10)11(2)8(14)12(3)7(5)13/h4H,1-3H3
InChIKeyLPHGQDQBBGAPDZ-UHFFFAOYSA-N
MW194.19 g/mol
LogP-1.03
Rot. Bonds

About 1,3,9-trimethylpurine-2,6-dione

1,3,9-trimethylpurine-2,6-dione (PubChem CID 1326) has the molecular formula C8H10N4O2 and a molecular weight of 194.19 g/mol. Its IUPAC name is 1,3,9-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name1,3,9-trimethylpurine-2,6-dione
PubChem CID1326
Molecular FormulaC8H10N4O2
Molecular Weight194.19 g/mol
Exact Mass194.08
IUPAC Name1,3,9-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2ncn(C)c2n(C)c1=O
InChIInChI=1S/C8H10N4O2/c1-10-4-9-5-6(10)11(2)8(14)12(3)7(5)13/h4H,1-3H3
InChIKeyLPHGQDQBBGAPDZ-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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Related Compounds

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Diprophylline
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Pentoxifylline
CID 4740
Proxyphylline
CID 4977
Enprofylline
CID 1676

Frequently Asked Questions

What is the IUPAC name of 1,3,9-trimethylpurine-2,6-dione?
The IUPAC name of 1,3,9-trimethylpurine-2,6-dione (CID 1326) is 1,3,9-trimethylpurine-2,6-dione.
What is the SMILES notation for 1,3,9-trimethylpurine-2,6-dione?
The canonical SMILES for 1,3,9-trimethylpurine-2,6-dione is Cn1c(=O)c2ncn(C)c2n(C)c1=O.
What is the InChIKey of 1,3,9-trimethylpurine-2,6-dione?
The InChIKey is LPHGQDQBBGAPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2/c1-10-4-9-5-6(10)11(2)8(14)12(3)7(5)13/h4H,1-3H3.
What are the key properties of 1,3,9-trimethylpurine-2,6-dione?
1,3,9-trimethylpurine-2,6-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 1,3,9-trimethylpurine-2,6-dione is sourced from PubChem (CID 1326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).