1-(7,8-Dihydroxyoctyl)-3,7-dimethylxanthine

HCID 9797334

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 156918-08-0
Standard SMILES: Cn1cnc2c1c(=O)n(CCCCCCC(O)CO)c(=O)n2C
InChIKey: VDQZHBISAJMNCZ-UHFFFAOYSA-N
Molecular formula: C15H24N4O4
Average molar mass: 324.38 g/mol
Monoisotopic mass: 324.17975525

Names & identifiers

Preferred name: 1-(7,8-Dihydroxyoctyl)-3,7-dimethylxanthine
IUPAC: 1-(7,8-dihydroxyoctyl)-3,7-dimethylpurine-2,6-dione

Names & synonyms

156918-08-01-(7,8-Dihydroxyoctyl)-3,7-dimethylxanthineSCHEMBL6777335DTXSID60430889VDQZHBISAJMNCZ-UHFFFAOYSA-N1-(7,8-Dihydroxyoctyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione

Database identifiers

CAS: 156918-08-0
PubChem CID: 9797334
DTXSID: DTXSID60430889

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 98.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 8
Heavy atoms: 23
Formal charge: 0
Complexity: 434

Related reactions

9 records

New reaction record

HRID 361487As productuspto-grants-1999_02

HRID 361488As reactantuspto-grants-1999_02

HRID 376247As reactantuspto-grants-2000_02

HRID 376248As productuspto-grants-2000_02

HRID 1379014As reactantuspto-grants-1997_09

HRID 1379015As productuspto-grants-1997_09

HRID 1565005As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

HRID 1954102As productuspto-grants-2000_09

Compound notes

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