1,3,7-tris(trideuteriomethyl)-4,5-dihydropurine-2,6-dione

C8H12N4O2 — CID 45038534

IUPAC1,3,7-tris(trideuteriomethyl)-4,5-dihydropurine-2,6-dione
SMILES[2H]C([2H])([2H])N1C(=O)C2C(N=CN2C([2H])([2H])[2H])N(C([2H])([2H])[2H])C1=O
InChIInChI=1S/C8H12N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4-6H,1-3H3/i1D3,2D3,3D3
InChIKeyPKROKIUCEJBAQW-GQALSZNTSA-N
MW205.26 g/mol
LogP-0.82
Rot. Bonds3

About 1,3,7-tris(trideuteriomethyl)-4,5-dihydropurine-2,6-dione

1,3,7-tris(trideuteriomethyl)-4,5-dihydropurine-2,6-dione (PubChem CID 45038534) has the molecular formula C8H12N4O2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 1,3,7-tris(trideuteriomethyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1,3,7-tris(trideuteriomethyl)-4,5-dihydropurine-2,6-dione
PubChem CID45038534
Molecular FormulaC8H12N4O2
Molecular Weight205.26 g/mol
Exact Mass205.15
IUPAC Name1,3,7-tris(trideuteriomethyl)-4,5-dihydropurine-2,6-dione
SMILES[2H]C([2H])([2H])N1C(=O)C2C(N=CN2C([2H])([2H])[2H])N(C([2H])([2H])[2H])C1=O
InChIInChI=1S/C8H12N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4-6H,1-3H3/i1D3,2D3,3D3
InChIKeyPKROKIUCEJBAQW-GQALSZNTSA-N
XLogP-0.82
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 5-0.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,3,7-tris(trideuteriomethyl)-4,5-dihydropurine-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 1,3,7-tris(trideuteriomethyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 1,3,7-tris(trideuteriomethyl)-4,5-dihydropurine-2,6-dione (CID 45038534) is 1,3,7-tris(trideuteriomethyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 1,3,7-tris(trideuteriomethyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 1,3,7-tris(trideuteriomethyl)-4,5-dihydropurine-2,6-dione is [2H]C([2H])([2H])N1C(=O)C2C(N=CN2C([2H])([2H])[2H])N(C([2H])([2H])[2H])C1=O.
What is the InChIKey of 1,3,7-tris(trideuteriomethyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is PKROKIUCEJBAQW-GQALSZNTSA-N. The full InChI is InChI=1S/C8H12N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4-6H,1-3H3/i1D3,2D3,3D3.
What are the key properties of 1,3,7-tris(trideuteriomethyl)-4,5-dihydropurine-2,6-dione?
1,3,7-tris(trideuteriomethyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 205.26 g/mol, XLogP of -0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-tris(trideuteriomethyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 45038534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).