Basic information
- CAS
155271-56-0- Standard SMILES
CCn1c(=O)c2[nH]c(/C=C/c3cccc(OC)c3[N+](=O)[O-])nc2n(CC)c1=O- InChIKey
YSBOZOHGKSJUID-MDZDMXLPSA-N- Molecular formula
- C18H19N5O5
- Average molar mass
- 385.4 g/mol
- Monoisotopic mass
- 385.13861872
Names & identifiers
- Preferred name
- 1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(3-methoxy-2-nitrophenyl)ethenyl)-, (E)-
- IUPAC
- 1,3-diethyl-8-[(E)-2-(3-methoxy-2-nitrophenyl)ethenyl]-7H-purine-2,6-dione
Names & synonyms
1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(3-methoxy-2-nitrophenyl)ethenyl)-, (E)-155271-56-0RefChem:1058304(E)-1,3-Diethyl-8-(3-methoxy-2-nitrostyryl)xanthine(E)-1,3-Diethyl-8-(2-(3-methoxy-2-nitrophenyl)ethenyl)-3,7-dihydro-1H-purine-2,6-dioneSCHEMBL7314357YSBOZOHGKSJUID-MDZDMXLPSA-N
Database identifiers
- CAS
155271-56-0- PubChem CID
- 6448902
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 651
Related reactions
3 records
Compound notes
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