1-(5-hydroxyhexyl)-3,7-bis(trideuteriomethyl)purine-2,6-dione;hydrochloride

C13H21ClN4O3 — CID 172653196

IUPAC1-(5-hydroxyhexyl)-3,7-bis(trideuteriomethyl)purine-2,6-dione;hydrochloride
SMILESCl.[2H]C([2H])([2H])n1cnc2c1c(=O)n(CCCCC(C)O)c(=O)n2C([2H])([2H])[2H]
InChIInChI=1S/C13H20N4O3.ClH/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20;/h8-9,18H,4-7H2,1-3H3;1H/i2D3,3D3;
InChIKeyGMDWPLPWPUAONX-HVTBMTIBSA-N
MW322.83 g/mol
LogP0.41
Rot. Bonds7

About 1-(5-hydroxyhexyl)-3,7-bis(trideuteriomethyl)purine-2,6-dione;hydrochloride

1-(5-hydroxyhexyl)-3,7-bis(trideuteriomethyl)purine-2,6-dione;hydrochloride (PubChem CID 172653196) has the molecular formula C13H21ClN4O3 and a molecular weight of 322.83 g/mol. Its IUPAC name is 1-(5-hydroxyhexyl)-3,7-bis(trideuteriomethyl)purine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name1-(5-hydroxyhexyl)-3,7-bis(trideuteriomethyl)purine-2,6-dione;hydrochloride
PubChem CID172653196
Molecular FormulaC13H21ClN4O3
Molecular Weight322.83 g/mol
Exact Mass322.17
IUPAC Name1-(5-hydroxyhexyl)-3,7-bis(trideuteriomethyl)purine-2,6-dione;hydrochloride
SMILESCl.[2H]C([2H])([2H])n1cnc2c1c(=O)n(CCCCC(C)O)c(=O)n2C([2H])([2H])[2H]
InChIInChI=1S/C13H20N4O3.ClH/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20;/h8-9,18H,4-7H2,1-3H3;1H/i2D3,3D3;
InChIKeyGMDWPLPWPUAONX-HVTBMTIBSA-N
XLogP0.41
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.83
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-(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
1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 154733528
1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
CID 139678925
3,7-dimethyl-1-(5-methylheptyl)purine-2,6-dione
CID 130281460
3,7-dimethyl-1-(5-trimethylsilyloxyhexyl)purine-2,6-dione
CID 525001
[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate
CID 71312941
8-deuterio-1-[(5S)-4,4,5,6,6,6-hexadeuterio-5-hydroxyhexyl]-3,7-bis(trideuteriomethyl)purine-2,6-dione
CID 51040758
3,7-dimethyl-1-(11-nitrosododecyl)purine-2,6-dione
CID 91024621
1-[(4R)-4-hydroxypentyl]-3-methyl-7-propylpurine-2,6-dione
CID 54078055
[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] methanesulfonate
CID 54003857

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxyhexyl)-3,7-bis(trideuteriomethyl)purine-2,6-dione;hydrochloride?
The IUPAC name of 1-(5-hydroxyhexyl)-3,7-bis(trideuteriomethyl)purine-2,6-dione;hydrochloride (CID 172653196) is 1-(5-hydroxyhexyl)-3,7-bis(trideuteriomethyl)purine-2,6-dione;hydrochloride.
What is the SMILES notation for 1-(5-hydroxyhexyl)-3,7-bis(trideuteriomethyl)purine-2,6-dione;hydrochloride?
The canonical SMILES for 1-(5-hydroxyhexyl)-3,7-bis(trideuteriomethyl)purine-2,6-dione;hydrochloride is Cl.[2H]C([2H])([2H])n1cnc2c1c(=O)n(CCCCC(C)O)c(=O)n2C([2H])([2H])[2H].
What is the InChIKey of 1-(5-hydroxyhexyl)-3,7-bis(trideuteriomethyl)purine-2,6-dione;hydrochloride?
The InChIKey is GMDWPLPWPUAONX-HVTBMTIBSA-N. The full InChI is InChI=1S/C13H20N4O3.ClH/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20;/h8-9,18H,4-7H2,1-3H3;1H/i2D3,3D3;.
What are the key properties of 1-(5-hydroxyhexyl)-3,7-bis(trideuteriomethyl)purine-2,6-dione;hydrochloride?
1-(5-hydroxyhexyl)-3,7-bis(trideuteriomethyl)purine-2,6-dione;hydrochloride has a molecular weight of 322.83 g/mol, XLogP of 0.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxyhexyl)-3,7-bis(trideuteriomethyl)purine-2,6-dione;hydrochloride is sourced from PubChem (CID 172653196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).