9-(8-hydroxyoctyl)-3,7-dimethyl-8H-purine-2,6-dione

C15H26N4O3 — CID 67735599

IUPAC9-(8-hydroxyoctyl)-3,7-dimethyl-8H-purine-2,6-dione
SMILESCN1CN(CCCCCCCCO)c2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C15H26N4O3/c1-17-11-19(9-7-5-3-4-6-8-10-20)14-12(17)13(21)16-15(22)18(14)2/h20H,3-11H2,1-2H3,(H,16,21,22)
InChIKeyBOMAXFAPOOFOLW-UHFFFAOYSA-N
MW310.40 g/mol
LogP0.62
Rot. Bonds8

About 9-(8-hydroxyoctyl)-3,7-dimethyl-8H-purine-2,6-dione

9-(8-hydroxyoctyl)-3,7-dimethyl-8H-purine-2,6-dione (PubChem CID 67735599) has the molecular formula C15H26N4O3 and a molecular weight of 310.40 g/mol. Its IUPAC name is 9-(8-hydroxyoctyl)-3,7-dimethyl-8H-purine-2,6-dione.

Molecular Properties

Compound Name9-(8-hydroxyoctyl)-3,7-dimethyl-8H-purine-2,6-dione
PubChem CID67735599
Molecular FormulaC15H26N4O3
Molecular Weight310.40 g/mol
Exact Mass310.20
IUPAC Name9-(8-hydroxyoctyl)-3,7-dimethyl-8H-purine-2,6-dione
SMILESCN1CN(CCCCCCCCO)c2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C15H26N4O3/c1-17-11-19(9-7-5-3-4-6-8-10-20)14-12(17)13(21)16-15(22)18(14)2/h20H,3-11H2,1-2H3,(H,16,21,22)
InChIKeyBOMAXFAPOOFOLW-UHFFFAOYSA-N
XLogP0.62
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 50.62
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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Frequently Asked Questions

What is the IUPAC name of 9-(8-hydroxyoctyl)-3,7-dimethyl-8H-purine-2,6-dione?
The IUPAC name of 9-(8-hydroxyoctyl)-3,7-dimethyl-8H-purine-2,6-dione (CID 67735599) is 9-(8-hydroxyoctyl)-3,7-dimethyl-8H-purine-2,6-dione.
What is the SMILES notation for 9-(8-hydroxyoctyl)-3,7-dimethyl-8H-purine-2,6-dione?
The canonical SMILES for 9-(8-hydroxyoctyl)-3,7-dimethyl-8H-purine-2,6-dione is CN1CN(CCCCCCCCO)c2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 9-(8-hydroxyoctyl)-3,7-dimethyl-8H-purine-2,6-dione?
The InChIKey is BOMAXFAPOOFOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3/c1-17-11-19(9-7-5-3-4-6-8-10-20)14-12(17)13(21)16-15(22)18(14)2/h20H,3-11H2,1-2H3,(H,16,21,22).
What are the key properties of 9-(8-hydroxyoctyl)-3,7-dimethyl-8H-purine-2,6-dione?
9-(8-hydroxyoctyl)-3,7-dimethyl-8H-purine-2,6-dione has a molecular weight of 310.40 g/mol, XLogP of 0.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(8-hydroxyoctyl)-3,7-dimethyl-8H-purine-2,6-dione is sourced from PubChem (CID 67735599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).