3,7-dimethyl-1-(2,2,4,4,5,5,6,6,6-nonadeuteriohexyl)purine-2,6-dione

C13H20N4O2 — CID 71815214

IUPAC3,7-dimethyl-1-(2,2,4,4,5,5,6,6,6-nonadeuteriohexyl)purine-2,6-dione
SMILES[2H]C([2H])(Cn1c(=O)c2c(ncn2C)n(C)c1=O)CC([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
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/i1D3,4D2,5D2,7D2
InChIKeyMRWQRJMESRRJJB-DMZVGXKVSA-N
MW273.38 g/mol
LogP1.01
Rot. Bonds6

About 3,7-dimethyl-1-(2,2,4,4,5,5,6,6,6-nonadeuteriohexyl)purine-2,6-dione

3,7-dimethyl-1-(2,2,4,4,5,5,6,6,6-nonadeuteriohexyl)purine-2,6-dione (PubChem CID 71815214) has the molecular formula C13H20N4O2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3,7-dimethyl-1-(2,2,4,4,5,5,6,6,6-nonadeuteriohexyl)purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-(2,2,4,4,5,5,6,6,6-nonadeuteriohexyl)purine-2,6-dione
PubChem CID71815214
Molecular FormulaC13H20N4O2
Molecular Weight273.38 g/mol
Exact Mass273.22
IUPAC Name3,7-dimethyl-1-(2,2,4,4,5,5,6,6,6-nonadeuteriohexyl)purine-2,6-dione
SMILES[2H]C([2H])(Cn1c(=O)c2c(ncn2C)n(C)c1=O)CC([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
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/i1D3,4D2,5D2,7D2
InChIKeyMRWQRJMESRRJJB-DMZVGXKVSA-N
XLogP1.01
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3,7-dimethyl-1-(2,2,4,4,5,5,6,6,6-nonadeuteriohexyl)purine-2,6-dione with MolForge

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Related Compounds

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
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione
CID 153085871
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
8-deuterio-3,7-dimethyl-1-(4,4,5,5-tetradeuteriohexyl)purine-2,6-dione
CID 121306030
1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604418
3,7-dimethyl-1-non-6-enylpurine-2,6-dione
CID 54050333
1-[11-(2-aminoethylamino)undecyl]-3,7-dimethylpurine-2,6-dione
CID 54029340
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione
CID 18004844

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-(2,2,4,4,5,5,6,6,6-nonadeuteriohexyl)purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-(2,2,4,4,5,5,6,6,6-nonadeuteriohexyl)purine-2,6-dione (CID 71815214) is 3,7-dimethyl-1-(2,2,4,4,5,5,6,6,6-nonadeuteriohexyl)purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-(2,2,4,4,5,5,6,6,6-nonadeuteriohexyl)purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-(2,2,4,4,5,5,6,6,6-nonadeuteriohexyl)purine-2,6-dione is [2H]C([2H])(Cn1c(=O)c2c(ncn2C)n(C)c1=O)CC([2H])([2H])C([2H])([2H])C([2H])([2H])[2H].
What is the InChIKey of 3,7-dimethyl-1-(2,2,4,4,5,5,6,6,6-nonadeuteriohexyl)purine-2,6-dione?
The InChIKey is MRWQRJMESRRJJB-DMZVGXKVSA-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/i1D3,4D2,5D2,7D2.
What are the key properties of 3,7-dimethyl-1-(2,2,4,4,5,5,6,6,6-nonadeuteriohexyl)purine-2,6-dione?
3,7-dimethyl-1-(2,2,4,4,5,5,6,6,6-nonadeuteriohexyl)purine-2,6-dione has a molecular weight of 273.38 g/mol, XLogP of 1.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-(2,2,4,4,5,5,6,6,6-nonadeuteriohexyl)purine-2,6-dione is sourced from PubChem (CID 71815214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).