1-(Hex-5-en-1-yl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione

HCID 12877680

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 58999-18-1
Standard SMILES: C=CCCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: LZRTZRBKFZHHQT-UHFFFAOYSA-N
Molecular formula: C13H18N4O2
Average molar mass: 262.31 g/mol
Monoisotopic mass: 262.14297582

Names & identifiers

Preferred name: 1-(Hex-5-en-1-yl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
IUPAC: 1-hex-5-enyl-3,7-dimethylpurine-2,6-dione

Names & synonyms

58999-18-1SCHEMBL7607821DTXSID60512159LZRTZRBKFZHHQT-UHFFFAOYSA-N1-(Hex-5-en-1-yl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione1-(5-hexenyl)-3,7-dimethylxanthine

Database identifiers

CAS: 58999-18-1
PubChem CID: 12877680
DTXSID: DTXSID60512159

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 58.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 19
Formal charge: 0
Complexity: 385

Related reactions

31 records

New reaction record

HRID 129882As productuspto-grants-1995_11

HRID 129883As reactantuspto-grants-1995_11

HRID 165688As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 212907As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 356613As productuspto-grants-1998_11

HRID 356614As reactantuspto-grants-1998_11

HRID 361485As reactantuspto-grants-1999_02

HRID 376243As productuspto-grants-2000_02

Compound notes

Loading…