Adenallene
Basic information
- CAS
114987-18-7- Standard SMILES
Nc1ncnc2c1ncn2C=C=CCO- InChIKey
TYQIYCWCVLIXPH-UHFFFAOYSA-N- Molecular formula
- C9H9N5O
- Average molar mass
- 203.2 g/mol
- Monoisotopic mass
- 203.08070993
Names & identifiers
- Preferred name
- Adenallene
- IUPAC
- 4-(6-aminopurin-9-yl)buta-2,3-dien-1-ol
- English name
- adenallene
- Molecular formula
- C9H9N5O
- Molecular weight
- 203.2
Names & synonyms
Adenallene114987-18-7NSC6221754-(6-amino-9h-purin-9-yl)buta-2,3-dien-1-ol4-(6-aminopurin-9-yl)buta-2,3-dien-1-olMLS000757229R-(-)-AdenalleneS-(+)-Adenallene9-(4'-Hydroxy-1',2'-butadienyl)adenineCHEMBL313478orb1703824SCHEMBL4480283
Show more names
2,3-Butadien-1-ol, 4-(6-amino-9H-purin-9-yl)-
DTXSID20150910HMS2885E04AKOS040745486NSC-6221759-(4-hydroxyl-1,2-butadienyl)adenineNCGC00246850-01NCI60_006455SMR000529049
Database identifiers
- CAS
114987-18-7- PubChem CID
- 72198
- DTXSID
DTXSID20150910- ChEMBL
CHEMBL313478- Nikkaji
- J365.678K、J515.366B、J515.367K
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 89.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 276
Physicochemical properties
- Melting point
- 198 · 198-200 °C
- Boiling point
- 552.7 · 552.7±52.0 °C(Predicted)
- Density
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- pka
- 14.25 · 14.25±0.10(Predicted)
Chemistry & industry
Applications
DescriptionAdenallene Inhibits replication and cytopathic effects of HIV in vitro.
UsesAdenallene, a nucleoside analogue, is an anti-HIV compound. Adenallene inhibits replication and cytopathic effect of HIV-1 and HIV-2[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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