Basic information
- CAS
114987-19-8- Standard SMILES
Nc1ccn(C=C=CCO)c(=O)n1- InChIKey
WBOPPXMLTYJKEO-UHFFFAOYSA-N- Molecular formula
- C8H9N3O2
- Average molar mass
- 179.18 g/mol
- Monoisotopic mass
- 179.06947654
Names & identifiers
- Preferred name
- Cytallene
- IUPAC
- 4-amino-1-(4-hydroxybuta-1,2-dienyl)pyrimidin-2-one
- English name
- cytallene
- Molecular formula
- C8H9N3O2
- Molecular weight
- 179.18
Names & synonyms
Cytallene114987-19-8NSC6269234-amino-1-(4-hydroxybuta-1,2-dienyl)pyrimidin-2-oneN1-(4-Hydroxy-1,2-butadien-1-yl)-cytosine (cytallene)1-(4'-Hydroxy-1',2'-butadienyl)cytosine(+)-Cytallene(-)-Cytallene(+/-)-Cytallene4-amino-1-(4-hydroxybuta-1,2-dien-1-yl)pyrimidin-2(1h)-oneCHEMBL29288SCHEMBL912757
Show more names
1-(4-Hydroxy-1,2-butadienyl)cytosine2(1H)-Pyrimidinone, 4-amino-1-(4-hydroxy-1,2-butadien-1-yl)-
DTXSID80150911AKOS006273465NSC-626923NCI60_008519(R)-1-(4'-Hydroxy-1',2'-butadienyl)cytosine(S)-1-(4'-Hydroxy-1',2'-butadienyl)cytosine(R/S)-1-(4'-Hydroxy-1',2'-butadienyl)cytosine1-(4-hydroxybuta-1,2-dienyl)-4-imino-pyrimidin-2-one
Database identifiers
- CAS
114987-19-8- PubChem CID
- 72199
- DTXSID
DTXSID80150911- ChEMBL
CHEMBL29288- Nikkaji
- J360.242G
Properties
Computed structural properties
- XLogP
- -2
- Topological polar surface area
- 78.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 324
Physicochemical properties
- Melting point
- 193 · 193-195 °C(Solv: methanol (67-56-1))
- Boiling point
- 393.1 · 393.1±45.0 °C(Predicted)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- pka
- 14.36 · 14.36±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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