8-Diethylamino-7-hexyl-3-methyl-3,7-dihydro-purine-2,6-dione

HCID 653173

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Basic information

CAS: 300703-48-4
Standard SMILES: CCCCCCn1c(N(CC)CC)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: GVLOYUUIHWNJRZ-UHFFFAOYSA-N
Molecular formula: C16H27N5O2
Average molar mass: 321.42 g/mol
Monoisotopic mass: 321.21647512

Names & identifiers

Preferred name: 8-Diethylamino-7-hexyl-3-methyl-3,7-dihydro-purine-2,6-dione
IUPAC: 8-(diethylamino)-7-hexyl-3-methylpurine-2,6-dione

Names & synonyms

8-Diethylamino-7-hexyl-3-methyl-3,7-dihydro-purine-2,6-dioneSMR000008916MLS000073225CHEMBL1530444REGID_for_CID_653173HMS2155H05HMS3320F09STK638077AKOS000717722AKOS005571459ST500026368-(diethylamino)-7-hexyl-3-methyl-1,3,7-trihydropurine-2,6-dione

Show more names

8-(diethylamino)-7-hexyl-3-methyl-1H-purine-2,6(3H,7H)-dione8-(diethylamino)-7-hexyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione8-(diethylamino)-7-hexyl-6-hydroxy-3-methyl-3,7-dihydro-2H-purin-2-one

Database identifiers

CAS: 300703-48-4
PubChem CID: 653173
ChEMBL: CHEMBL1530444
EC Number: 149-662-3

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 70.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 8
Heavy atoms: 23
Formal charge: 0
Complexity: 427

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