8-deuterio-3,7-dimethyl-1-(4,4,5,5-tetradeuteriohexyl)purine-2,6-dione

C13H20N4O2 — CID 121306030

IUPAC8-deuterio-3,7-dimethyl-1-(4,4,5,5-tetradeuteriohexyl)purine-2,6-dione
SMILES[2H]c1nc2c(c(=O)n(CCCC([2H])([2H])C([2H])([2H])C)c(=O)n2C)n1C
InChIInChI=1S/C13H20N4O2/c1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19/h9H,4-8H2,1-3H3/i4D2,5D2,9D
InChIKeyMRWQRJMESRRJJB-RDBQKVEJSA-N
MW269.36 g/mol
LogP1.01
Rot. Bonds5

About 8-deuterio-3,7-dimethyl-1-(4,4,5,5-tetradeuteriohexyl)purine-2,6-dione

8-deuterio-3,7-dimethyl-1-(4,4,5,5-tetradeuteriohexyl)purine-2,6-dione (PubChem CID 121306030) has the molecular formula C13H20N4O2 and a molecular weight of 269.36 g/mol. Its IUPAC name is 8-deuterio-3,7-dimethyl-1-(4,4,5,5-tetradeuteriohexyl)purine-2,6-dione.

Molecular Properties

Compound Name8-deuterio-3,7-dimethyl-1-(4,4,5,5-tetradeuteriohexyl)purine-2,6-dione
PubChem CID121306030
Molecular FormulaC13H20N4O2
Molecular Weight269.36 g/mol
Exact Mass269.19
IUPAC Name8-deuterio-3,7-dimethyl-1-(4,4,5,5-tetradeuteriohexyl)purine-2,6-dione
SMILES[2H]c1nc2c(c(=O)n(CCCC([2H])([2H])C([2H])([2H])C)c(=O)n2C)n1C
InChIInChI=1S/C13H20N4O2/c1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19/h9H,4-8H2,1-3H3/i4D2,5D2,9D
InChIKeyMRWQRJMESRRJJB-RDBQKVEJSA-N
XLogP1.01
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.36
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxypentyl]purine-2,6-dione
CID 88854925
8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5,5-difluorohexyl)-7-(trideuteriomethyl)purine-2,6-dione
CID 51000827
3,7-dimethyl-1-(2,2,4,4,5,5,6,6,6-nonadeuteriohexyl)purine-2,6-dione
CID 71815214
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-(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-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
1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
CID 139678925
dipotassium;8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuteriohexyl]purine-2,6-dione;3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxyhexyl]purine-2,6-dione;hydride;oxido formate;hydrate
CID 159654960
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
3,7-dimethyl-1-non-6-enylpurine-2,6-dione
CID 54050333

Frequently Asked Questions

What is the IUPAC name of 8-deuterio-3,7-dimethyl-1-(4,4,5,5-tetradeuteriohexyl)purine-2,6-dione?
The IUPAC name of 8-deuterio-3,7-dimethyl-1-(4,4,5,5-tetradeuteriohexyl)purine-2,6-dione (CID 121306030) is 8-deuterio-3,7-dimethyl-1-(4,4,5,5-tetradeuteriohexyl)purine-2,6-dione.
What is the SMILES notation for 8-deuterio-3,7-dimethyl-1-(4,4,5,5-tetradeuteriohexyl)purine-2,6-dione?
The canonical SMILES for 8-deuterio-3,7-dimethyl-1-(4,4,5,5-tetradeuteriohexyl)purine-2,6-dione is [2H]c1nc2c(c(=O)n(CCCC([2H])([2H])C([2H])([2H])C)c(=O)n2C)n1C.
What is the InChIKey of 8-deuterio-3,7-dimethyl-1-(4,4,5,5-tetradeuteriohexyl)purine-2,6-dione?
The InChIKey is MRWQRJMESRRJJB-RDBQKVEJSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19/h9H,4-8H2,1-3H3/i4D2,5D2,9D.
What are the key properties of 8-deuterio-3,7-dimethyl-1-(4,4,5,5-tetradeuteriohexyl)purine-2,6-dione?
8-deuterio-3,7-dimethyl-1-(4,4,5,5-tetradeuteriohexyl)purine-2,6-dione has a molecular weight of 269.36 g/mol, XLogP of 1.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-deuterio-3,7-dimethyl-1-(4,4,5,5-tetradeuteriohexyl)purine-2,6-dione is sourced from PubChem (CID 121306030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).