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

C27H36N12O6 — CID 158961178

IUPAC8-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
SMILES[2H]C([2H])([2H])n1cnc2c1c(=O)n(CC)c(=O)n2C.[2H]c1nc2c(c(=O)n(C([2H])([2H])C)c(=O)n2C)n1C.[2H]c1nc2c(c(=O)n(CC)c(=O)n2C([2H])([2H])[2H])n1C
InChIInChI=1S/3C9H12N4O2/c3*1-4-13-8(14)6-7(10-5-11(6)2)12(3)9(13)15/h3*5H,4H2,1-3H3/i4D2,5D;3D3,5D;2D3
InChIKeyJMQJUMZHMJLIJJ-LASMCQRFSA-N
MW634.72 g/mol
LogP-1.64
Rot. Bonds5

About 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

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 (PubChem CID 158961178) has the molecular formula C27H36N12O6 and a molecular weight of 634.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID158961178
Molecular FormulaC27H36N12O6
Molecular Weight634.72 g/mol
Exact Mass634.35
IUPAC Name8-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
SMILES[2H]C([2H])([2H])n1cnc2c1c(=O)n(CC)c(=O)n2C.[2H]c1nc2c(c(=O)n(C([2H])([2H])C)c(=O)n2C)n1C.[2H]c1nc2c(c(=O)n(CC)c(=O)n2C([2H])([2H])[2H])n1C
InChIInChI=1S/3C9H12N4O2/c3*1-4-13-8(14)6-7(10-5-11(6)2)12(3)9(13)15/h3*5H,4H2,1-3H3/i4D2,5D;3D3,5D;2D3
InChIKeyJMQJUMZHMJLIJJ-LASMCQRFSA-N
XLogP-1.64
TPSA185.46 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.72
LogP ≤ 5-1.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 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 with MolForge

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Related Compounds

8-deuterio-1-ethyl-3,7-bis(trideuteriomethyl)purine-2,6-dione
CID 158385905
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
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-(5-hydroxyhexyl)-3,7-bis(trideuteriomethyl)purine-2,6-dione;hydrochloride
CID 172653196
3-methyl-1-[(5R)-4,4,6,6,6-pentadeuterio-5-hydroxyhexyl]-7-(trideuteriomethyl)purine-2,6-dione
CID 56929552
8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5,5-difluorohexyl)-7-(trideuteriomethyl)purine-2,6-dione
CID 51000827
8-deuterio-1-[(5S)-4,4,5,6,6,6-hexadeuterio-5-hydroxyhexyl]-3,7-bis(trideuteriomethyl)purine-2,6-dione
CID 51040758
1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione
CID 153085871
3,7-dimethyl-1-(2,2,4,4,5,5,6,6,6-nonadeuteriohexyl)purine-2,6-dione
CID 71815214

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])n1cnc2c1c(=O)n(CC)c(=O)n2C.[2H]c1nc2c(c(=O)n(C([2H])([2H])C)c(=O)n2C)n1C.[2H]c1nc2c(c(=O)n(CC)c(=O)n2C([2H])([2H])[2H])n1C.
What is the InChIKey of 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?
The InChIKey is JMQJUMZHMJLIJJ-LASMCQRFSA-N. The full InChI is InChI=1S/3C9H12N4O2/c3*1-4-13-8(14)6-7(10-5-11(6)2)12(3)9(13)15/h3*5H,4H2,1-3H3/i4D2,5D;3D3,5D;2D3.
What are the key properties of 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?
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 has a molecular weight of 634.72 g/mol, XLogP of -1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158961178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).