1-(5-deuterio-5-hydroxyhexyl)-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5R)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5S)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;ethanol;methane;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione

C57H96N16O13 — CID 159843396

IUPAC1-(5-deuterio-5-hydroxyhexyl)-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5R)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5S)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;ethanol;methane;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione
SMILESC.C.C.CCO.[2H]C(C)(O)CCCCn1c(=O)c2c(ncn2C([2H])([2H])[2H])n(C)c1=O.[2H]C([2H])([2H])n1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C.[2H]C([2H])([2H])n1cnc2c1c(=O)n(CCCC[C@@]([2H])(C)O)c(=O)n2C.[2H]C([2H])([2H])n1cnc2c1c(=O)n(CCCC[C@]([2H])(C)O)c(=O)n2C
InChIInChI=1S/3C13H20N4O3.C13H18N4O3.C2H6O.3CH4/c4*1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20;1-2-3;;;/h3*8-9,18H,4-7H2,1-3H3;8H,4-7H2,1-3H3;3H,2H2,1H3;3*1H4/t2*9-;;;;;;/m10....../s1/i3*2D3,9D;2D3;;;;
InChIKeyNOZABYJXKOHXQP-SFBQZHIWSA-N
MW1228.59 g/mol
LogP2.05
Rot. Bonds24

About 1-(5-deuterio-5-hydroxyhexyl)-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5R)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5S)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;ethanol;methane;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione

1-(5-deuterio-5-hydroxyhexyl)-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5R)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5S)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;ethanol;methane;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione (PubChem CID 159843396) has the molecular formula C57H96N16O13 and a molecular weight of 1228.59 g/mol. Its IUPAC name is 1-(5-deuterio-5-hydroxyhexyl)-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5R)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5S)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;ethanol;methane;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione.

Molecular Properties

Compound Name1-(5-deuterio-5-hydroxyhexyl)-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5R)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5S)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;ethanol;methane;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione
PubChem CID159843396
Molecular FormulaC57H96N16O13
Molecular Weight1228.59 g/mol
Exact Mass1227.83
IUPAC Name1-(5-deuterio-5-hydroxyhexyl)-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5R)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5S)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;ethanol;methane;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione
SMILESC.C.C.CCO.[2H]C(C)(O)CCCCn1c(=O)c2c(ncn2C([2H])([2H])[2H])n(C)c1=O.[2H]C([2H])([2H])n1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C.[2H]C([2H])([2H])n1cnc2c1c(=O)n(CCCC[C@@]([2H])(C)O)c(=O)n2C.[2H]C([2H])([2H])n1cnc2c1c(=O)n(CCCC[C@]([2H])(C)O)c(=O)n2C
InChIInChI=1S/3C13H20N4O3.C13H18N4O3.C2H6O.3CH4/c4*1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20;1-2-3;;;/h3*8-9,18H,4-7H2,1-3H3;8H,4-7H2,1-3H3;3H,2H2,1H3;3*1H4/t2*9-;;;;;;/m10....../s1/i3*2D3,9D;2D3;;;;
InChIKeyNOZABYJXKOHXQP-SFBQZHIWSA-N
XLogP2.05
TPSA345.27 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds24
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001228.59
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(5-deuterio-5-hydroxyhexyl)-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5R)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5S)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;ethanol;methane;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione with MolForge

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Related Compounds

1-(5-hydroxyhexyl)-3,7-bis(trideuteriomethyl)purine-2,6-dione;hydrochloride
CID 172653196
1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 154733528
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
3-methyl-1-[(5R)-4,4,6,6,6-pentadeuterio-5-hydroxyhexyl]-7-(trideuteriomethyl)purine-2,6-dione
CID 56929552
1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
CID 139678925
3,7-dimethyl-1-(5-methylheptyl)purine-2,6-dione
CID 130281460
3-methyl-1,7-bis(6-oxoheptyl)purine-2,6-dione
CID 10500610
[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate
CID 71312941
3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69293354
N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide
CID 54508907
1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-5-methyl-7-oxoundec-5-enyl]-3,7-dimethylpurine-2,6-dione
CID 91989751
N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-hexylacetamide
CID 18975568

Frequently Asked Questions

What is the IUPAC name of 1-(5-deuterio-5-hydroxyhexyl)-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5R)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5S)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;ethanol;methane;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione?
The IUPAC name of 1-(5-deuterio-5-hydroxyhexyl)-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5R)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5S)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;ethanol;methane;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione (CID 159843396) is 1-(5-deuterio-5-hydroxyhexyl)-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5R)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5S)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;ethanol;methane;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione.
What is the SMILES notation for 1-(5-deuterio-5-hydroxyhexyl)-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5R)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5S)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;ethanol;methane;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione?
The canonical SMILES for 1-(5-deuterio-5-hydroxyhexyl)-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5R)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5S)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;ethanol;methane;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione is C.C.C.CCO.[2H]C(C)(O)CCCCn1c(=O)c2c(ncn2C([2H])([2H])[2H])n(C)c1=O.[2H]C([2H])([2H])n1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C.[2H]C([2H])([2H])n1cnc2c1c(=O)n(CCCC[C@@]([2H])(C)O)c(=O)n2C.[2H]C([2H])([2H])n1cnc2c1c(=O)n(CCCC[C@]([2H])(C)O)c(=O)n2C.
What is the InChIKey of 1-(5-deuterio-5-hydroxyhexyl)-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5R)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5S)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;ethanol;methane;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione?
The InChIKey is NOZABYJXKOHXQP-SFBQZHIWSA-N. The full InChI is InChI=1S/3C13H20N4O3.C13H18N4O3.C2H6O.3CH4/c4*1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20;1-2-3;;;/h3*8-9,18H,4-7H2,1-3H3;8H,4-7H2,1-3H3;3H,2H2,1H3;3*1H4/t2*9-;;;;;;/m10....../s1/i3*2D3,9D;2D3;;;;.
What are the key properties of 1-(5-deuterio-5-hydroxyhexyl)-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5R)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5S)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;ethanol;methane;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione?
1-(5-deuterio-5-hydroxyhexyl)-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5R)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5S)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;ethanol;methane;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione has a molecular weight of 1228.59 g/mol, XLogP of 2.05, 24 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-deuterio-5-hydroxyhexyl)-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5R)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5S)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;ethanol;methane;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione is sourced from PubChem (CID 159843396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).