7-(3-Hydroxypropyl)theophylline

Substructure search Find similar structures

Basic information

CAS: 23146-04-5
Standard SMILES: Cn1c(=O)c2c(ncn2CCCO)n(C)c1=O
InChIKey: QCGRMMZPZDAITA-UHFFFAOYSA-N
Molecular formula: C10H14N4O3
Average molar mass: 238.24 g/mol
Monoisotopic mass: 238.10659032

Names & identifiers

Preferred name: 7-(3-Hydroxypropyl)theophylline
IUPAC: 7-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
English name: 3,7-dihydro-7-(3-hydroxypropyl)-1,3-dimethyl-1H-purine-2,6-dione
Molecular formula: C10H14N4O3
Molecular weight: 238.24316

Names & synonyms

7-(3-Hydroxypropyl)theophylline23146-04-5Theophylline, 7-(3-hydroxypropyl)-EINECS 245-453-73,7-Dihydro-7-(3-hydroxypropyl)-1,3-dimethyl-1H-purine-2,6-dioneQ5WZC3H2AY7-(gamma-Hydroxypropyl)theophyllineX 991NSC 60290BRN 0263353UNII-Q5WZC3H2AYNSC-60290

Show more names

7-(3-Hydroxypropyl)theophyline

DTXSID801777244-26-00-02367 (Beilstein Handbook Reference)X-9911H-Purine-2,6-dione, 3,7-dihydro-7(3-hydroxypropyl)-1,3-dimethyl-1H-Purine-2,6-dione, 3,7-dihydro-7-(3-hydroxypropyl)-1,3-dimethyl-7-(.GAMMA.-HYDROXYPROPYL)THEOPHYLLINERefChem:105692DTXCID40100215

Database identifiers

CAS: 23146-04-5
PubChem CID: 90016
DTXSID: DTXSID80177724
UNII: Q5WZC3H2AY
EC Number: 245-453-7
Nikkaji: J54.377B

Properties

Computed structural properties

XLogP: -0.8
Topological polar surface area: 78.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 336

Physicochemical properties

FDA UNII: 5 WZC3H2AY · Q5WZC3H2AY

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…