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

C7H8N4O2 — CID 45280547

IUPAC7,8-dideuterio-3-methyl-1-(trideuteriomethyl)purine-2,6-dione
SMILES[2H]c1nc2c(c(=O)n(C([2H])([2H])[2H])c(=O)n2C)n1[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)/i2D3,3D/hD
InChIKeyZFXYFBGIUFBOJW-GIUXFXPISA-N
MW185.20 g/mol
LogP-1.04
Rot. Bonds1

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

7,8-dideuterio-3-methyl-1-(trideuteriomethyl)purine-2,6-dione (PubChem CID 45280547) has the molecular formula C7H8N4O2 and a molecular weight of 185.20 g/mol. Its IUPAC name is 7,8-dideuterio-3-methyl-1-(trideuteriomethyl)purine-2,6-dione.

Molecular Properties

Compound Name7,8-dideuterio-3-methyl-1-(trideuteriomethyl)purine-2,6-dione
PubChem CID45280547
Molecular FormulaC7H8N4O2
Molecular Weight185.20 g/mol
Exact Mass185.10
IUPAC Name7,8-dideuterio-3-methyl-1-(trideuteriomethyl)purine-2,6-dione
SMILES[2H]c1nc2c(c(=O)n(C([2H])([2H])[2H])c(=O)n2C)n1[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)/i2D3,3D/hD
InChIKeyZFXYFBGIUFBOJW-GIUXFXPISA-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 ≤ 500185.20
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-deuterio-1,3-bis(trideuteriomethyl)-7H-purine-2,6-dione
CID 45280656
8-deuterio-1-methyl-3-(trideuteriomethyl)-7H-purine-2,6-dione
CID 45280708
8-deuterio-1-(dideuteriomethyl)-3-(trideuteriomethyl)-7H-purine-2,6-dione
CID 71772431
1,3-dimethyl-7H-purine-2,6-dione;molecular iodine
CID 160576225
7-methyl-1,3-bis(trideuteriomethyl)purine-2,6-dione
CID 13001301
bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;tetrahydrate
CID 157010711
8-deuterio-1,7-bis(deuteriomethyl)-3-(trideuteriomethyl)purine-2,6-dione
CID 45280486
8-deuterio-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 90843454
acetic acid;1,3-dimethyl-7H-purine-2,6-dione;methanamine
CID 174694484
8-deuterio-3-(dideuteriomethyl)-1-methyl-7-(trideuteriomethyl)purine-2,6-dione
CID 45280425
1,3-dimethyl-7H-purine-2,6-dione;hydroxysilane;methyl acetate
CID 173336645
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 7,8-dideuterio-3-methyl-1-(trideuteriomethyl)purine-2,6-dione?
The IUPAC name of 7,8-dideuterio-3-methyl-1-(trideuteriomethyl)purine-2,6-dione (CID 45280547) is 7,8-dideuterio-3-methyl-1-(trideuteriomethyl)purine-2,6-dione.
What is the SMILES notation for 7,8-dideuterio-3-methyl-1-(trideuteriomethyl)purine-2,6-dione?
The canonical SMILES for 7,8-dideuterio-3-methyl-1-(trideuteriomethyl)purine-2,6-dione is [2H]c1nc2c(c(=O)n(C([2H])([2H])[2H])c(=O)n2C)n1[2H].
What is the InChIKey of 7,8-dideuterio-3-methyl-1-(trideuteriomethyl)purine-2,6-dione?
The InChIKey is ZFXYFBGIUFBOJW-GIUXFXPISA-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)/i2D3,3D/hD.
What are the key properties of 7,8-dideuterio-3-methyl-1-(trideuteriomethyl)purine-2,6-dione?
7,8-dideuterio-3-methyl-1-(trideuteriomethyl)purine-2,6-dione has a molecular weight of 185.20 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 7,8-dideuterio-3-methyl-1-(trideuteriomethyl)purine-2,6-dione is sourced from PubChem (CID 45280547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).