1-(1-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione

C13H20N4O3 — CID 21187322

IUPAC1-(1-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione
SMILESCCCCCC(O)n1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C13H20N4O3/c1-4-5-6-7-9(18)17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3
InChIKeyMBDZXYGLYHPURC-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.50
Rot. Bonds5

About 1-(1-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione

1-(1-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione (PubChem CID 21187322) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-(1-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-(1-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione
PubChem CID21187322
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name1-(1-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione
SMILESCCCCCC(O)n1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C13H20N4O3/c1-4-5-6-7-9(18)17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3
InChIKeyMBDZXYGLYHPURC-UHFFFAOYSA-N
XLogP0.50
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.50
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-[(1S)-1-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 70232671
3,7-dimethyl-1-(1-octoxyundecyl)purine-2,6-dione
CID 67779862
1-[10-hydroxy-1-(tetradecylamino)undecyl]-3,7-dimethylpurine-2,6-dione
CID 67696459
1-[1-(hexylamino)-10-hydroxyundecyl]-3,7-dimethylpurine-2,6-dione
CID 67813469
1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
CID 139678925
1-[13-hydroxy-14-(octylamino)tetradecyl]-3,7-dimethylpurine-2,6-dione
CID 18944960
1-[5-hydroxy-6-(undecylamino)hexyl]-3,7-dimethylpurine-2,6-dione
CID 18004837
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-hexylacetamide
CID 18975568
N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide
CID 54508907
1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 154733528
butane-1,3-diol;1,3,7-trimethylpurine-2,6-dione
CID 174188609

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-(1-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione (CID 21187322) is 1-(1-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-(1-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-(1-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione is CCCCCC(O)n1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of 1-(1-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione?
The InChIKey is MBDZXYGLYHPURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-4-5-6-7-9(18)17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3.
What are the key properties of 1-(1-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione?
1-(1-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione has a molecular weight of 280.33 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 21187322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).