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

C17H28N4O3 — CID 67820217

IUPAC7-(7-hydroxydecyl)-1,3-dimethylpurine-2,6-dione
SMILESCCCC(O)CCCCCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H28N4O3/c1-4-9-13(22)10-7-5-6-8-11-21-12-18-15-14(21)16(23)20(3)17(24)19(15)2/h12-13,22H,4-11H2,1-3H3
InChIKeyUWHHTJHFYBEVLE-UHFFFAOYSA-N
MW336.44 g/mol
LogP1.55
Rot. Bonds9

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

7-(7-hydroxydecyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 67820217) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 7-(7-hydroxydecyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-(7-hydroxydecyl)-1,3-dimethylpurine-2,6-dione
PubChem CID67820217
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name7-(7-hydroxydecyl)-1,3-dimethylpurine-2,6-dione
SMILESCCCC(O)CCCCCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H28N4O3/c1-4-9-13(22)10-7-5-6-8-11-21-12-18-15-14(21)16(23)20(3)17(24)19(15)2/h12-13,22H,4-11H2,1-3H3
InChIKeyUWHHTJHFYBEVLE-UHFFFAOYSA-N
XLogP1.55
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-(7-hydroxydecyl)-1,3-dimethylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (3S)-3-hydroxyhexanoate
CID 95631875
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
CID 139678925
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2R)-pentan-2-yl]propanamide
CID 27873487
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-pentan-2-yl]acetamide
CID 718152
7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione
CID 21320137
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid
CID 54398406
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
1-[(4R)-4-hydroxypentyl]-3-methyl-7-propylpurine-2,6-dione
CID 54078055
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-N-ethyl-3-hydroxybutanamide
CID 110176026

Frequently Asked Questions

What is the IUPAC name of 7-(7-hydroxydecyl)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-(7-hydroxydecyl)-1,3-dimethylpurine-2,6-dione (CID 67820217) is 7-(7-hydroxydecyl)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-(7-hydroxydecyl)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-(7-hydroxydecyl)-1,3-dimethylpurine-2,6-dione is CCCC(O)CCCCCCn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-(7-hydroxydecyl)-1,3-dimethylpurine-2,6-dione?
The InChIKey is UWHHTJHFYBEVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-4-9-13(22)10-7-5-6-8-11-21-12-18-15-14(21)16(23)20(3)17(24)19(15)2/h12-13,22H,4-11H2,1-3H3.
What are the key properties of 7-(7-hydroxydecyl)-1,3-dimethylpurine-2,6-dione?
7-(7-hydroxydecyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 336.44 g/mol, XLogP of 1.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7-hydroxydecyl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 67820217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).