Acetic acid, (4-(2-(1,3-diethyl-2,3,6,7-tetrahydro-7-methyl-2,6-dioxo-1H-purin-8-yl)ethenyl)phenoxy)-, (E)-
Basic information
- CAS
155272-11-0- Standard SMILES
CCn1c(=O)c2c(nc(/C=C/c3ccc(OCC(=O)O)cc3)n2C)n(CC)c1=O- InChIKey
PZBWAXQUXKXWMA-DHZHZOJOSA-N- Molecular formula
- C20H22N4O5
- Average molar mass
- 398.4 g/mol
- Monoisotopic mass
- 398.15901982
Names & identifiers
- Preferred name
- Acetic acid, (4-(2-(1,3-diethyl-2,3,6,7-tetrahydro-7-methyl-2,6-dioxo-1H-purin-8-yl)ethenyl)phenoxy)-, (E)-
- IUPAC
- 2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetic acid
Names & synonyms
155272-11-0Acetic acid, (4-(2-(1,3-diethyl-2,3,6,7-tetrahydro-7-methyl-2,6-dioxo-1H-purin-8-yl)ethenyl)phenoxy)-, (E)-RefChem:1075603(E)-8-(4-Carboxymethoxystyryl)-1,3-diethyl-7-methylxanthine2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetic acidSCHEMBL7314850PZBWAXQUXKXWMA-DHZHZOJOSA-N(E)-2-(4-(2-(1,3-Diethyl-7-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)vinyl)phenoxy)acetic acid2-{4-[(1E)-2-(1,3-diethyl-7-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)ethenyl]phenoxy}acetic acidAKOS0305747972-{4-[(E)-2-(1,3-DIETHYL-7-METHYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YL)-1-ETHENYL]PHENOXY}ACETIC ACID
Database identifiers
- CAS
155272-11-0- PubChem CID
- 6448955
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 661
Related reactions
3 records
Compound notes
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