7-methyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecadeuteriohexyl)-3-(trideuteriomethyl)purine-2,6-dione

C13H20N4O2 — CID 71815282

IUPAC7-methyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecadeuteriohexyl)-3-(trideuteriomethyl)purine-2,6-dione
SMILES[2H]C([2H])([2H])n1c(=O)n(C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])c(=O)c2c1ncn2C
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/i1D3,3D3,4D2,5D2,6D2,7D2,8D2
InChIKeyMRWQRJMESRRJJB-QWFKULEZSA-N
MW280.43 g/mol
LogP1.01
Rot. Bonds7

About 7-methyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecadeuteriohexyl)-3-(trideuteriomethyl)purine-2,6-dione

7-methyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecadeuteriohexyl)-3-(trideuteriomethyl)purine-2,6-dione (PubChem CID 71815282) has the molecular formula C13H20N4O2 and a molecular weight of 280.43 g/mol. Its IUPAC name is 7-methyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecadeuteriohexyl)-3-(trideuteriomethyl)purine-2,6-dione.

Molecular Properties

Compound Name7-methyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecadeuteriohexyl)-3-(trideuteriomethyl)purine-2,6-dione
PubChem CID71815282
Molecular FormulaC13H20N4O2
Molecular Weight280.43 g/mol
Exact Mass280.26
IUPAC Name7-methyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecadeuteriohexyl)-3-(trideuteriomethyl)purine-2,6-dione
SMILES[2H]C([2H])([2H])n1c(=O)n(C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])c(=O)c2c1ncn2C
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/i1D3,3D3,4D2,5D2,6D2,7D2,8D2
InChIKeyMRWQRJMESRRJJB-QWFKULEZSA-N
XLogP1.01
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-methyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecadeuteriohexyl)-3-(trideuteriomethyl)purine-2,6-dione with MolForge

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Related Compounds

3,7-dimethyl-1-(2,2,4,4,5,5,6,6,6-nonadeuteriohexyl)purine-2,6-dione
CID 71815214
7-methyl-1,3-bis(trideuteriomethyl)purine-2,6-dione
CID 13001301
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-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430
8-deuterio-3,7-dimethyl-1-(4,4,5,5-tetradeuteriohexyl)purine-2,6-dione
CID 121306030
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
1-(5-hydroxyhexyl)-3,7-bis(trideuteriomethyl)purine-2,6-dione;hydrochloride
CID 172653196
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
CID 139678925
1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione
CID 153085871
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 47096637

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecadeuteriohexyl)-3-(trideuteriomethyl)purine-2,6-dione?
The IUPAC name of 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) is 7-methyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecadeuteriohexyl)-3-(trideuteriomethyl)purine-2,6-dione.
What is the SMILES notation for 7-methyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecadeuteriohexyl)-3-(trideuteriomethyl)purine-2,6-dione?
The canonical SMILES for 7-methyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecadeuteriohexyl)-3-(trideuteriomethyl)purine-2,6-dione is [2H]C([2H])([2H])n1c(=O)n(C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])c(=O)c2c1ncn2C.
What is the InChIKey of 7-methyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecadeuteriohexyl)-3-(trideuteriomethyl)purine-2,6-dione?
The InChIKey is MRWQRJMESRRJJB-QWFKULEZSA-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/i1D3,3D3,4D2,5D2,6D2,7D2,8D2.
What are the key properties of 7-methyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecadeuteriohexyl)-3-(trideuteriomethyl)purine-2,6-dione?
7-methyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecadeuteriohexyl)-3-(trideuteriomethyl)purine-2,6-dione has a molecular weight of 280.43 g/mol, XLogP of 1.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecadeuteriohexyl)-3-(trideuteriomethyl)purine-2,6-dione is sourced from PubChem (CID 71815282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).