8-deuterio-1-methyl-3-(trideuteriomethyl)-7H-purine-2,6-dione

C7H8N4O2 — CID 45280708

IUPAC8-deuterio-1-methyl-3-(trideuteriomethyl)-7H-purine-2,6-dione
SMILES[2H]c1nc2c([nH]1)c(=O)n(C)c(=O)n2C([2H])([2H])[2H]
InChIInChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)/i1D3,3D
InChIKeyZFXYFBGIUFBOJW-VYMTUXDUSA-N
MW184.19 g/mol
LogP-1.04
Rot. Bonds1

About 8-deuterio-1-methyl-3-(trideuteriomethyl)-7H-purine-2,6-dione

8-deuterio-1-methyl-3-(trideuteriomethyl)-7H-purine-2,6-dione (PubChem CID 45280708) has the molecular formula C7H8N4O2 and a molecular weight of 184.19 g/mol. Its IUPAC name is 8-deuterio-1-methyl-3-(trideuteriomethyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-deuterio-1-methyl-3-(trideuteriomethyl)-7H-purine-2,6-dione
PubChem CID45280708
Molecular FormulaC7H8N4O2
Molecular Weight184.19 g/mol
Exact Mass184.09
IUPAC Name8-deuterio-1-methyl-3-(trideuteriomethyl)-7H-purine-2,6-dione
SMILES[2H]c1nc2c([nH]1)c(=O)n(C)c(=O)n2C([2H])([2H])[2H]
InChIInChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)/i1D3,3D
InChIKeyZFXYFBGIUFBOJW-VYMTUXDUSA-N
XLogP-1.04
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-deuterio-1-methyl-3-(trideuteriomethyl)-7H-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

Related Compounds

8-deuterio-1,3-bis(trideuteriomethyl)-7H-purine-2,6-dione
CID 45280656
8-deuterio-1-(dideuteriomethyl)-3-(trideuteriomethyl)-7H-purine-2,6-dione
CID 71772431
7,8-dideuterio-3-methyl-1-(trideuteriomethyl)purine-2,6-dione
CID 45280547
8-deuterio-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 90843454
1,3-dimethyl-7H-purine-2,6-dione;molecular iodine
CID 160576225
bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;tetrahydrate
CID 157010711
acetic acid;1,3-dimethyl-7H-purine-2,6-dione;methanamine
CID 174694484
7-methyl-1,3-bis(trideuteriomethyl)purine-2,6-dione
CID 13001301
8-deuterio-1,7-bis(deuteriomethyl)-3-(trideuteriomethyl)purine-2,6-dione
CID 45280486
1,3-dimethyl-7H-purine-2,6-dione;hydroxysilane;methyl acetate
CID 173336645
8-deuterio-3-(dideuteriomethyl)-1-methyl-7-(trideuteriomethyl)purine-2,6-dione
CID 45280425
bis(1,3-dimethyl-7H-purine-2,6-dione);tetrakis(1-oxonioethylideneoxidanium);bis(rhodium(2+))
CID 5150358

Frequently Asked Questions

What is the IUPAC name of 8-deuterio-1-methyl-3-(trideuteriomethyl)-7H-purine-2,6-dione?
The IUPAC name of 8-deuterio-1-methyl-3-(trideuteriomethyl)-7H-purine-2,6-dione (CID 45280708) is 8-deuterio-1-methyl-3-(trideuteriomethyl)-7H-purine-2,6-dione.
What is the SMILES notation for 8-deuterio-1-methyl-3-(trideuteriomethyl)-7H-purine-2,6-dione?
The canonical SMILES for 8-deuterio-1-methyl-3-(trideuteriomethyl)-7H-purine-2,6-dione is [2H]c1nc2c([nH]1)c(=O)n(C)c(=O)n2C([2H])([2H])[2H].
What is the InChIKey of 8-deuterio-1-methyl-3-(trideuteriomethyl)-7H-purine-2,6-dione?
The InChIKey is ZFXYFBGIUFBOJW-VYMTUXDUSA-N. The full InChI is InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)/i1D3,3D.
What are the key properties of 8-deuterio-1-methyl-3-(trideuteriomethyl)-7H-purine-2,6-dione?
8-deuterio-1-methyl-3-(trideuteriomethyl)-7H-purine-2,6-dione has a molecular weight of 184.19 g/mol, XLogP of -1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-deuterio-1-methyl-3-(trideuteriomethyl)-7H-purine-2,6-dione is sourced from PubChem (CID 45280708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).