8-(6-hydroxyheptyl)-3,7-dimethylpurine-2,6-dione

C14H22N4O3 — CID 67735598

IUPAC8-(6-hydroxyheptyl)-3,7-dimethylpurine-2,6-dione
SMILESCC(O)CCCCCc1nc2c(c(=O)[nH]c(=O)n2C)n1C
InChIInChI=1S/C14H22N4O3/c1-9(19)7-5-4-6-8-10-15-12-11(17(10)2)13(20)16-14(21)18(12)3/h9,19H,4-8H2,1-3H3,(H,16,20,21)
InChIKeyFSNJAGVHLRYCFH-UHFFFAOYSA-N
MW294.36 g/mol
LogP0.44
Rot. Bonds6

About 8-(6-hydroxyheptyl)-3,7-dimethylpurine-2,6-dione

8-(6-hydroxyheptyl)-3,7-dimethylpurine-2,6-dione (PubChem CID 67735598) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 8-(6-hydroxyheptyl)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(6-hydroxyheptyl)-3,7-dimethylpurine-2,6-dione
PubChem CID67735598
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name8-(6-hydroxyheptyl)-3,7-dimethylpurine-2,6-dione
SMILESCC(O)CCCCCc1nc2c(c(=O)[nH]c(=O)n2C)n1C
InChIInChI=1S/C14H22N4O3/c1-9(19)7-5-4-6-8-10-15-12-11(17(10)2)13(20)16-14(21)18(12)3/h9,19H,4-8H2,1-3H3,(H,16,20,21)
InChIKeyFSNJAGVHLRYCFH-UHFFFAOYSA-N
XLogP0.44
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(8-hydroxyoctyl)-3,7-dimethylpurine-2,6-dione
CID 67735594
3,7-dimethyl-8-tridec-12-enylpurine-2,6-dione
CID 67735390
N-decyl-N-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-hydroxyundecyl]acetamide
CID 67650737
8-[6-(benzylamino)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 67779715
3,7-dimethyl-8-(2-methylpropyl)purine-2,6-dione
CID 70556316
3,7-dimethyl-8-[(9Z,12Z)-octadeca-9,12-dienyl]purine-2,6-dione
CID 67735435
diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]-2-undecylpropanedioate
CID 67650435
N-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]pyrrolidine-2-carboxamide
CID 67651316
3-methyl-8-(5-oxohexyl)-7-(2-oxopropyl)purine-2,6-dione
CID 18963830
1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8-(3-oxobutyl)purine-2,6-dione
CID 58164568
3-methyl-7-(2-methylpropyl)-8-propylpurine-2,6-dione
CID 123864477
8-(1-aminoethyl)-3,7-dimethylpurine-2,6-dione
CID 82463947

Frequently Asked Questions

What is the IUPAC name of 8-(6-hydroxyheptyl)-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-(6-hydroxyheptyl)-3,7-dimethylpurine-2,6-dione (CID 67735598) is 8-(6-hydroxyheptyl)-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(6-hydroxyheptyl)-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(6-hydroxyheptyl)-3,7-dimethylpurine-2,6-dione is CC(O)CCCCCc1nc2c(c(=O)[nH]c(=O)n2C)n1C.
What is the InChIKey of 8-(6-hydroxyheptyl)-3,7-dimethylpurine-2,6-dione?
The InChIKey is FSNJAGVHLRYCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-9(19)7-5-4-6-8-10-15-12-11(17(10)2)13(20)16-14(21)18(12)3/h9,19H,4-8H2,1-3H3,(H,16,20,21).
What are the key properties of 8-(6-hydroxyheptyl)-3,7-dimethylpurine-2,6-dione?
8-(6-hydroxyheptyl)-3,7-dimethylpurine-2,6-dione has a molecular weight of 294.36 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-hydroxyheptyl)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 67735598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).