8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5,5-difluorohexyl)-7-(trideuteriomethyl)purine-2,6-dione

C13H18F2N4O2 — CID 51000827

IUPAC8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5,5-difluorohexyl)-7-(trideuteriomethyl)purine-2,6-dione
SMILES[2H]c1nc2c(c(=O)n(CCCC([2H])([2H])C(F)(F)C([2H])([2H])[2H])c(=O)n2C)n1C([2H])([2H])[2H]
InChIInChI=1S/C13H18F2N4O2/c1-13(14,15)6-4-5-7-19-11(20)9-10(16-8-17(9)2)18(3)12(19)21/h8H,4-7H2,1-3H3/i1D3,2D3,6D2,8D
InChIKeyBQWJGOJWRDQYOC-YSRYKXKTSA-N
MW309.36 g/mol
LogP1.26
Rot. Bonds7

About 8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5,5-difluorohexyl)-7-(trideuteriomethyl)purine-2,6-dione

8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5,5-difluorohexyl)-7-(trideuteriomethyl)purine-2,6-dione (PubChem CID 51000827) has the molecular formula C13H18F2N4O2 and a molecular weight of 309.36 g/mol. Its IUPAC name is 8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5,5-difluorohexyl)-7-(trideuteriomethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5,5-difluorohexyl)-7-(trideuteriomethyl)purine-2,6-dione
PubChem CID51000827
Molecular FormulaC13H18F2N4O2
Molecular Weight309.36 g/mol
Exact Mass309.20
IUPAC Name8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5,5-difluorohexyl)-7-(trideuteriomethyl)purine-2,6-dione
SMILES[2H]c1nc2c(c(=O)n(CCCC([2H])([2H])C(F)(F)C([2H])([2H])[2H])c(=O)n2C)n1C([2H])([2H])[2H]
InChIInChI=1S/C13H18F2N4O2/c1-13(14,15)6-4-5-7-19-11(20)9-10(16-8-17(9)2)18(3)12(19)21/h8H,4-7H2,1-3H3/i1D3,2D3,6D2,8D
InChIKeyBQWJGOJWRDQYOC-YSRYKXKTSA-N
XLogP1.26
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5,5-difluorohexyl)-7-(trideuteriomethyl)purine-2,6-dione with MolForge

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Related Compounds

8-deuterio-3,7-dimethyl-1-(4,4,5,5-tetradeuteriohexyl)purine-2,6-dione
CID 121306030
8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxypentyl]purine-2,6-dione
CID 88854925
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-ethyl-3,7-bis(trideuteriomethyl)purine-2,6-dione
CID 158385905
1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione
CID 153085871
3-methyl-1-[(5R)-4,4,6,6,6-pentadeuterio-5-hydroxyhexyl]-7-(trideuteriomethyl)purine-2,6-dione
CID 56929552
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
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
8-deuterio-3-(dideuteriomethyl)-1-methyl-7-(trideuteriomethyl)purine-2,6-dione
CID 45280425
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
1-[11-(2-aminoethylamino)undecyl]-3,7-dimethylpurine-2,6-dione
CID 54029340
3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione
CID 18004844

Frequently Asked Questions

What is the IUPAC name of 8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5,5-difluorohexyl)-7-(trideuteriomethyl)purine-2,6-dione?
The IUPAC name of 8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5,5-difluorohexyl)-7-(trideuteriomethyl)purine-2,6-dione (CID 51000827) is 8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5,5-difluorohexyl)-7-(trideuteriomethyl)purine-2,6-dione.
What is the SMILES notation for 8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5,5-difluorohexyl)-7-(trideuteriomethyl)purine-2,6-dione?
The canonical SMILES for 8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5,5-difluorohexyl)-7-(trideuteriomethyl)purine-2,6-dione is [2H]c1nc2c(c(=O)n(CCCC([2H])([2H])C(F)(F)C([2H])([2H])[2H])c(=O)n2C)n1C([2H])([2H])[2H].
What is the InChIKey of 8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5,5-difluorohexyl)-7-(trideuteriomethyl)purine-2,6-dione?
The InChIKey is BQWJGOJWRDQYOC-YSRYKXKTSA-N. The full InChI is InChI=1S/C13H18F2N4O2/c1-13(14,15)6-4-5-7-19-11(20)9-10(16-8-17(9)2)18(3)12(19)21/h8H,4-7H2,1-3H3/i1D3,2D3,6D2,8D.
What are the key properties of 8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5,5-difluorohexyl)-7-(trideuteriomethyl)purine-2,6-dione?
8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5,5-difluorohexyl)-7-(trideuteriomethyl)purine-2,6-dione has a molecular weight of 309.36 g/mol, XLogP of 1.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5,5-difluorohexyl)-7-(trideuteriomethyl)purine-2,6-dione is sourced from PubChem (CID 51000827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).