1-(trideuteriomethyl)purine-2,6-dione

C6H4N4O2 — CID 45039929

IUPAC1-(trideuteriomethyl)purine-2,6-dione
SMILES[2H]C([2H])([2H])N1C(=O)N=C2N=CN=C2C1=O
InChIInChI=1S/C6H4N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3/i1D3
InChIKeySNXCZWZKBPOLIM-FIBGUPNXSA-N
MW167.14 g/mol
LogP-0.54
Rot. Bonds1

About 1-(trideuteriomethyl)purine-2,6-dione

1-(trideuteriomethyl)purine-2,6-dione (PubChem CID 45039929) has the molecular formula C6H4N4O2 and a molecular weight of 167.14 g/mol. Its IUPAC name is 1-(trideuteriomethyl)purine-2,6-dione.

Molecular Properties

Compound Name1-(trideuteriomethyl)purine-2,6-dione
PubChem CID45039929
Molecular FormulaC6H4N4O2
Molecular Weight167.14 g/mol
Exact Mass167.05
IUPAC Name1-(trideuteriomethyl)purine-2,6-dione
SMILES[2H]C([2H])([2H])N1C(=O)N=C2N=CN=C2C1=O
InChIInChI=1S/C6H4N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3/i1D3
InChIKeySNXCZWZKBPOLIM-FIBGUPNXSA-N
XLogP-0.54
TPSA74.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.14
LogP ≤ 5-0.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(trideuteriomethyl)purine-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 1-(trideuteriomethyl)purine-2,6-dione?
The IUPAC name of 1-(trideuteriomethyl)purine-2,6-dione (CID 45039929) is 1-(trideuteriomethyl)purine-2,6-dione.
What is the SMILES notation for 1-(trideuteriomethyl)purine-2,6-dione?
The canonical SMILES for 1-(trideuteriomethyl)purine-2,6-dione is [2H]C([2H])([2H])N1C(=O)N=C2N=CN=C2C1=O.
What is the InChIKey of 1-(trideuteriomethyl)purine-2,6-dione?
The InChIKey is SNXCZWZKBPOLIM-FIBGUPNXSA-N. The full InChI is InChI=1S/C6H4N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3/i1D3.
What are the key properties of 1-(trideuteriomethyl)purine-2,6-dione?
1-(trideuteriomethyl)purine-2,6-dione has a molecular weight of 167.14 g/mol, XLogP of -0.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trideuteriomethyl)purine-2,6-dione is sourced from PubChem (CID 45039929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).