Basic information
- CAS
5439-51-0- Standard SMILES
Cn1c(=O)c2[nH]c(CC(=O)O)nc2n(C)c1=O- InChIKey
ROGKZDYGTGQMHE-UHFFFAOYSA-N- Molecular formula
- C9H10N4O4
- Average molar mass
- 238.2 g/mol
- Monoisotopic mass
- 238.07020481
Names & identifiers
- Preferred name
- Theophylline-8-acetic acid
- IUPAC
- 2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)acetic acid
- English name
- 2,3,6,7-Tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purine-8-acetic acid
- Molecular formula
- C9H10N4O4
- Molecular weight
- 238.2
Names & synonyms
Theophylline-8-acetic acid5439-51-0NSC 14365BRN 0264650DTXSID002027640-26-00-00575 (Beilstein Handbook Reference)1H-Purine-8-acetic acid, 2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-RefChem:189203DTXCID301252551H-Purine-8-acetic acid, 2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-(9CI)2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)acetic acid2-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)acetic acid
Show more names
2,3,6,7-Tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purine-8-acetic acid1H-Purine-8-acetic acid, 2,3,6,9-tetrahydro-1,3-dimethyl-2,6-dioxo-
8-Theophyllineacetic acidTheophyllin-8-essigsaureSCHEMBL340194NSC14365NSC-14365AKOS022660254ST510476972-(1,3-dimethyl-2,6-dioxo-1,3-dihydropurin-8-yl)acetic acid
Database identifiers
- CAS
5439-51-0- PubChem CID
- 95035
- DTXSID
DTXSID00202764- Nikkaji
- J48.715E
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 385
Physicochemical properties
- EWG's Food Scores
- 1 · 1
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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