Theophylline, 7-(3-(dibenzylamino)-2-hydroxypropyl)-

HCID 199842

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Basic information

CAS: 5096-28-6
Standard SMILES: Cn1c(=O)c2c(ncn2CC(O)CN(Cc2ccccc2)Cc2ccccc2)n(C)c1=O
InChIKey: FBFMWXKTHIEXGH-UHFFFAOYSA-N
Molecular formula: C24H27N5O3
Average molar mass: 433.5 g/mol
Monoisotopic mass: 433.21138974

Names & identifiers

Preferred name: Theophylline, 7-(3-(dibenzylamino)-2-hydroxypropyl)-
IUPAC: 7-[3-(dibenzylamino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione

Names & synonyms

5096-28-67-(3-(Dibenzylamino)-2-hydroxypropyl)theophyllineBRN 1189060Theophylline, 7-(3-(dibenzylamino)-2-hydroxypropyl)-5-26-14-00053 (Beilstein Handbook Reference)1H-Purine-2,6-dione, 7-(3-(bis(phenylmethyl)amino)-2-hydroxypropyl)-3,7-dihydro-1,3-dimethyl-RefChem:3844277-(3-(Dibenzylamino)-2-hydroxypropyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione7-[3-(dibenzylamino)-2-hydroxypropyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dioneDTXSID809652247-[3-(dibenzylamino)-2-hydroxypropyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

Database identifiers

CAS: 5096-28-6
PubChem CID: 199842
DTXSID: DTXSID80965224

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 81.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 8
Heavy atoms: 32
Formal charge: 0
Complexity: 630

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