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

C7H8N4O2 — CID 59272719

IUPAC1-methyl-7-(trideuteriomethyl)-3H-purine-2,6-dione
SMILES[2H]C([2H])([2H])n1cnc2[nH]c(=O)n(C)c(=O)c21
InChIInChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)/i1D3
InChIKeyQUNWUDVFRNGTCO-FIBGUPNXSA-N
MW183.19 g/mol
LogP-1.04
Rot. Bonds1

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

1-methyl-7-(trideuteriomethyl)-3H-purine-2,6-dione (PubChem CID 59272719) has the molecular formula C7H8N4O2 and a molecular weight of 183.19 g/mol. Its IUPAC name is 1-methyl-7-(trideuteriomethyl)-3H-purine-2,6-dione.

Molecular Properties

Compound Name1-methyl-7-(trideuteriomethyl)-3H-purine-2,6-dione
PubChem CID59272719
Molecular FormulaC7H8N4O2
Molecular Weight183.19 g/mol
Exact Mass183.08
IUPAC Name1-methyl-7-(trideuteriomethyl)-3H-purine-2,6-dione
SMILES[2H]C([2H])([2H])n1cnc2[nH]c(=O)n(C)c(=O)c21
InChIInChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)/i1D3
InChIKeyQUNWUDVFRNGTCO-FIBGUPNXSA-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 ≤ 500183.19
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,7-dimethyl-3H-purine-2,6-dione
CID 158451320
7-(trideuteriomethyl)-3H-purine-2,6-dione
CID 58172379
(2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanamide
CID 163488494
1-methyl-7-(3-oxopentan-2-yl)-3H-purine-2,6-dione
CID 123307559
1-(5-fluorohexyl)-7-methyl-3H-purine-2,6-dione
CID 123349227
7-methyl-1,3-bis(trideuteriomethyl)purine-2,6-dione
CID 13001301
1-methyl-9-(1-methyl-2,6-dioxo-3H-purin-9-yl)-3H-purine-2,6-dione
CID 57143620
7-[[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyl-3H-purine-2,6-dione
CID 67824638
N-methyl-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 59205107
8-deuterio-3-(dideuteriomethyl)-1-methyl-7-(trideuteriomethyl)purine-2,6-dione
CID 45280425
1,3,7-trimethylpurine-2,6-dione
CID 131953138
iron;1,3,7-trimethylpurine-2,6-dione
CID 158445461

Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-(trideuteriomethyl)-3H-purine-2,6-dione?
The IUPAC name of 1-methyl-7-(trideuteriomethyl)-3H-purine-2,6-dione (CID 59272719) is 1-methyl-7-(trideuteriomethyl)-3H-purine-2,6-dione.
What is the SMILES notation for 1-methyl-7-(trideuteriomethyl)-3H-purine-2,6-dione?
The canonical SMILES for 1-methyl-7-(trideuteriomethyl)-3H-purine-2,6-dione is [2H]C([2H])([2H])n1cnc2[nH]c(=O)n(C)c(=O)c21.
What is the InChIKey of 1-methyl-7-(trideuteriomethyl)-3H-purine-2,6-dione?
The InChIKey is QUNWUDVFRNGTCO-FIBGUPNXSA-N. The full InChI is InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)/i1D3.
What are the key properties of 1-methyl-7-(trideuteriomethyl)-3H-purine-2,6-dione?
1-methyl-7-(trideuteriomethyl)-3H-purine-2,6-dione has a molecular weight of 183.19 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 1-methyl-7-(trideuteriomethyl)-3H-purine-2,6-dione is sourced from PubChem (CID 59272719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).