7,9-dihydro-1,3,9-trimethyl-1H-purine-2,6,8(3H)-trione

C8H10N4O3 — CID 81972

IUPAC1,3,9-trimethyl-7H-purine-2,6,8-trione
SMILESCN1C2=C(C(=O)N(C(=O)N2C)C)NC1=O
InChIInChI=1S/C8H10N4O3/c1-10-5-4(9-7(10)14)6(13)12(3)8(15)11(5)2/h1-3H3,(H,9,14)
InChIKeyCWENCZHQIWXCCA-UHFFFAOYSA-N
MW210.19 g/mol
LogP-0.40
Rot. Bonds

About 7,9-dihydro-1,3,9-trimethyl-1H-purine-2,6,8(3H)-trione

7,9-dihydro-1,3,9-trimethyl-1H-purine-2,6,8(3H)-trione (PubChem CID 81972) has the molecular formula C8H10N4O3 and a molecular weight of 210.19 g/mol. Its IUPAC name is 1,3,9-trimethyl-7H-purine-2,6,8-trione.

Molecular Properties

Compound Name7,9-dihydro-1,3,9-trimethyl-1H-purine-2,6,8(3H)-trione
PubChem CID81972
Molecular FormulaC8H10N4O3
Molecular Weight210.19 g/mol
Exact Mass210.08
IUPAC Name1,3,9-trimethyl-7H-purine-2,6,8-trione
SMILESCN1C2=C(C(=O)N(C(=O)N2C)C)NC1=O
InChIInChI=1S/C8H10N4O3/c1-10-5-4(9-7(10)14)6(13)12(3)8(15)11(5)2/h1-3H3,(H,9,14)
InChIKeyCWENCZHQIWXCCA-UHFFFAOYSA-N
XLogP-0.40
TPSA73.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity414

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,9-dihydro-1,3,9-trimethyl-1H-purine-2,6,8(3H)-trione?
The IUPAC name of 7,9-dihydro-1,3,9-trimethyl-1H-purine-2,6,8(3H)-trione (CID 81972) is 1,3,9-trimethyl-7H-purine-2,6,8-trione.
What is the SMILES notation for 7,9-dihydro-1,3,9-trimethyl-1H-purine-2,6,8(3H)-trione?
The canonical SMILES for 7,9-dihydro-1,3,9-trimethyl-1H-purine-2,6,8(3H)-trione is CN1C2=C(C(=O)N(C(=O)N2C)C)NC1=O.
What is the InChIKey of 7,9-dihydro-1,3,9-trimethyl-1H-purine-2,6,8(3H)-trione?
The InChIKey is CWENCZHQIWXCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O3/c1-10-5-4(9-7(10)14)6(13)12(3)8(15)11(5)2/h1-3H3,(H,9,14).
What are the key properties of 7,9-dihydro-1,3,9-trimethyl-1H-purine-2,6,8(3H)-trione?
7,9-dihydro-1,3,9-trimethyl-1H-purine-2,6,8(3H)-trione has a molecular weight of 210.19 g/mol, XLogP of -0.40, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dihydro-1,3,9-trimethyl-1H-purine-2,6,8(3H)-trione is sourced from PubChem (CID 81972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).