Basic information
- CAS
5438-71-1- Standard SMILES
Cn1c(=O)c2[nH]c(CCCC(=O)O)nc2n(C)c1=O- InChIKey
NGBYKZGOXFIONW-UHFFFAOYSA-N- Molecular formula
- C11H14N4O4
- Average molar mass
- 266.25 g/mol
- Monoisotopic mass
- 266.10150494
Names & identifiers
- Preferred name
- 2,3,6,9-Tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purine-8-butanoic acid
- IUPAC
- 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)butanoic acid
- English name
- 8-(3-Carboxypropyl)-1,3-dimethylxanthine
- Molecular formula
- C11H14N4O4
- Molecular weight
- 266.25
Names & synonyms
Theophylline-8-butyric acid5438-71-18-(3-Carboxypropyl)theophylline1UR2VV86WONSC-143742,3,6,9-TETRAHYDRO-1,3-DIMETHYL-2,6-DIOXO-1H-PURINE-8-BUTANOIC ACIDRefChem:10592528-Theophyllinebutyric acid4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)butanoic acid8-(3-Carboxypropyl)-1,3-dimethylxanthine1H-Purine-8-butanoic acid, 2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-CHEMBL115261
Show more names
Theophyline-8-butyric acidTheophylline-8-butyricAcidTHEOPHYLLINE-8-PROPIONIC ACID8-(3-Carboxypropyl)theophyline4-(2,6-diketo-1,3-dimethyl-7H-purin-8-yl)butyric acid2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-1h-purine-8-butanoicaci
NSC 14374Theophylline-8-butanoic acidUNII-1UR2VV86WOTheophylline 8-Butyric AcidSCHEMBL925084SCHEMBL13211574DTXSID902027538-(3-carboxypropyl)-theophylline
Database identifiers
- CAS
5438-71-1- PubChem CID
- 95036
- DTXSID
DTXSID90202753- ChEMBL
CHEMBL115261- UNII
- 1UR2VV86WO
- Nikkaji
- J48.719H
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 413
Physicochemical properties
- storage temp.
- 2 · 2-8°C
- FDA UNII
- 1 UR2VV86WO · 1UR2VV86WO
- WGK Germany
- 3 · 3
- RTECS
- 5060000 · XH5060000
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- rtecs
- XH5060000
Chemistry & industry
Suppliers2 total
BOC Sciences+1-631-485-4226 · [email protected]
重庆卡兰医药有限公司[email protected]
Related reactions
9 records
Compound notes
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