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

C6H6N4O2 — CID 58172379

IUPAC7-(trideuteriomethyl)-3H-purine-2,6-dione
SMILES[2H]C([2H])([2H])n1cnc2[nH]c(=O)[nH]c(=O)c21
InChIInChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)/i1D3
InChIKeyPFWLFWPASULGAN-FIBGUPNXSA-N
MW169.16 g/mol
LogP-1.05
Rot. Bonds1

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

7-(trideuteriomethyl)-3H-purine-2,6-dione (PubChem CID 58172379) has the molecular formula C6H6N4O2 and a molecular weight of 169.16 g/mol. Its IUPAC name is 7-(trideuteriomethyl)-3H-purine-2,6-dione.

Molecular Properties

Compound Name7-(trideuteriomethyl)-3H-purine-2,6-dione
PubChem CID58172379
Molecular FormulaC6H6N4O2
Molecular Weight169.16 g/mol
Exact Mass169.07
IUPAC Name7-(trideuteriomethyl)-3H-purine-2,6-dione
SMILES[2H]C([2H])([2H])n1cnc2[nH]c(=O)[nH]c(=O)c21
InChIInChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)/i1D3
InChIKeyPFWLFWPASULGAN-FIBGUPNXSA-N
XLogP-1.05
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.16
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(trideuteriomethyl)-3H-purine-2,6-dione?
The IUPAC name of 7-(trideuteriomethyl)-3H-purine-2,6-dione (CID 58172379) is 7-(trideuteriomethyl)-3H-purine-2,6-dione.
What is the SMILES notation for 7-(trideuteriomethyl)-3H-purine-2,6-dione?
The canonical SMILES for 7-(trideuteriomethyl)-3H-purine-2,6-dione is [2H]C([2H])([2H])n1cnc2[nH]c(=O)[nH]c(=O)c21.
What is the InChIKey of 7-(trideuteriomethyl)-3H-purine-2,6-dione?
The InChIKey is PFWLFWPASULGAN-FIBGUPNXSA-N. The full InChI is InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)/i1D3.
What are the key properties of 7-(trideuteriomethyl)-3H-purine-2,6-dione?
7-(trideuteriomethyl)-3H-purine-2,6-dione has a molecular weight of 169.16 g/mol, XLogP of -1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trideuteriomethyl)-3H-purine-2,6-dione is sourced from PubChem (CID 58172379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).