8-deuterio-1-ethyl-3,7-bis(trideuteriomethyl)purine-2,6-dione

C9H12N4O2 — CID 158385905

IUPAC8-deuterio-1-ethyl-3,7-bis(trideuteriomethyl)purine-2,6-dione
SMILES[2H]c1nc2c(c(=O)n(CC)c(=O)n2C([2H])([2H])[2H])n1C([2H])([2H])[2H]
InChIInChI=1S/C9H12N4O2/c1-4-13-8(14)6-7(10-5-11(6)2)12(3)9(13)15/h5H,4H2,1-3H3/i2D3,3D3,5D
InChIKeyKRVVZPXPQUPXJE-LUUPTHFTSA-N
MW215.26 g/mol
LogP-0.55
Rot. Bonds3

About 8-deuterio-1-ethyl-3,7-bis(trideuteriomethyl)purine-2,6-dione

8-deuterio-1-ethyl-3,7-bis(trideuteriomethyl)purine-2,6-dione (PubChem CID 158385905) has the molecular formula C9H12N4O2 and a molecular weight of 215.26 g/mol. Its IUPAC name is 8-deuterio-1-ethyl-3,7-bis(trideuteriomethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-deuterio-1-ethyl-3,7-bis(trideuteriomethyl)purine-2,6-dione
PubChem CID158385905
Molecular FormulaC9H12N4O2
Molecular Weight215.26 g/mol
Exact Mass215.14
IUPAC Name8-deuterio-1-ethyl-3,7-bis(trideuteriomethyl)purine-2,6-dione
SMILES[2H]c1nc2c(c(=O)n(CC)c(=O)n2C([2H])([2H])[2H])n1C([2H])([2H])[2H]
InChIInChI=1S/C9H12N4O2/c1-4-13-8(14)6-7(10-5-11(6)2)12(3)9(13)15/h5H,4H2,1-3H3/i2D3,3D3,5D
InChIKeyKRVVZPXPQUPXJE-LUUPTHFTSA-N
XLogP-0.55
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-deuterio-1-ethyl-3,7-bis(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

Related Compounds

8-deuterio-1-(1,1-dideuterioethyl)-3,7-dimethylpurine-2,6-dione;8-deuterio-1-ethyl-7-methyl-3-(trideuteriomethyl)purine-2,6-dione;1-ethyl-3-methyl-7-(trideuteriomethyl)purine-2,6-dione
CID 158961178
8-deuterio-1-[(5S)-4,4,5,6,6,6-hexadeuterio-5-hydroxyhexyl]-3,7-bis(trideuteriomethyl)purine-2,6-dione
CID 51040758
8-deuterio-1,7-bis(deuteriomethyl)-3-(trideuteriomethyl)purine-2,6-dione
CID 45280486
8-deuterio-3-(dideuteriomethyl)-1-methyl-7-(trideuteriomethyl)purine-2,6-dione
CID 45280425
8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5,5-difluorohexyl)-7-(trideuteriomethyl)purine-2,6-dione
CID 51000827
8-deuterio-3,7-dimethyl-1-(4,4,5,5-tetradeuteriohexyl)purine-2,6-dione
CID 121306030
7-methyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecadeuteriohexyl)-3-(trideuteriomethyl)purine-2,6-dione
CID 71815282
8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxypentyl]purine-2,6-dione
CID 88854925
7-methyl-1,3-bis(trideuteriomethyl)purine-2,6-dione
CID 13001301
1-(1,1-dideuterioethyl)-3-methanidyl-7-methylpurine-2,6-dione;1-(1,1-dideuterioethyl)-7-methanidyl-3-methylpurine-2,6-dione;1-ethyl-3-methanidyl-7-(trideuteriomethyl)purine-2,6-dione;1-ethyl-7-methanidyl-3-(trideuteriomethyl)purine-2,6-dione;1-ethyl-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-ethyl-7-methyl-3-(trideuteriomethyl)purine-2,6-dione;hexadecakis(yttrium)
CID 160652757
1-(5-hydroxyhexyl)-3,7-bis(trideuteriomethyl)purine-2,6-dione;hydrochloride
CID 172653196
8-deuterio-1,3-bis(trideuteriomethyl)-7H-purine-2,6-dione
CID 45280656

Frequently Asked Questions

What is the IUPAC name of 8-deuterio-1-ethyl-3,7-bis(trideuteriomethyl)purine-2,6-dione?
The IUPAC name of 8-deuterio-1-ethyl-3,7-bis(trideuteriomethyl)purine-2,6-dione (CID 158385905) is 8-deuterio-1-ethyl-3,7-bis(trideuteriomethyl)purine-2,6-dione.
What is the SMILES notation for 8-deuterio-1-ethyl-3,7-bis(trideuteriomethyl)purine-2,6-dione?
The canonical SMILES for 8-deuterio-1-ethyl-3,7-bis(trideuteriomethyl)purine-2,6-dione is [2H]c1nc2c(c(=O)n(CC)c(=O)n2C([2H])([2H])[2H])n1C([2H])([2H])[2H].
What is the InChIKey of 8-deuterio-1-ethyl-3,7-bis(trideuteriomethyl)purine-2,6-dione?
The InChIKey is KRVVZPXPQUPXJE-LUUPTHFTSA-N. The full InChI is InChI=1S/C9H12N4O2/c1-4-13-8(14)6-7(10-5-11(6)2)12(3)9(13)15/h5H,4H2,1-3H3/i2D3,3D3,5D.
What are the key properties of 8-deuterio-1-ethyl-3,7-bis(trideuteriomethyl)purine-2,6-dione?
8-deuterio-1-ethyl-3,7-bis(trideuteriomethyl)purine-2,6-dione has a molecular weight of 215.26 g/mol, XLogP of -0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-deuterio-1-ethyl-3,7-bis(trideuteriomethyl)purine-2,6-dione is sourced from PubChem (CID 158385905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).