1,3-Dideaza-9-(2-hydroxy-3-nonyl)adenine
Basic information
- CAS
103298-52-8- Standard SMILES
CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)cccc21- InChIKey
QVTWKVHAPMJSPW-OCCSQVGLSA-N- Molecular formula
- C16H25N3O
- Average molar mass
- 275.39 g/mol
- Monoisotopic mass
- 275.19976243
Overview
RN & structure given in first source; RN given refers to parent cpd
Names & identifiers
- Preferred name
- 1,3-Dideaza-9-(2-hydroxy-3-nonyl)adenine
- IUPAC
- (2R,3S)-3-(4-aminobenzimidazol-1-yl)nonan-2-ol
- English name
- 1,3-dideaza-9-(2-hydroxy-3-nonyl)adenine
- Molecular formula
- C16H25N3O
- Molecular weight
- 275.3892
Names & synonyms
1,3-Dideaza-ehna1,3-Dideaza-9-(2-hydroxy-3-nonyl)adenine103298-52-8DTXSID701457701,3-Dideaza-erythro-9-(2-hydroxy-3-nonyl)adenineRefChem:72644DTXCID7068261(2R,3S)-3-(4-Amino-1H-1,3-benzimidazol-1-yl)nonan-2-ol1H-Benzimidazole-1-ethanol, 4-amino-beta-hexyl-alpha-methyl-, (R*,S*)-
Database identifiers
- CAS
103298-52-8- PubChem CID
- 3035482
- DTXSID
DTXSID70145770
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 64.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 287
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationDrugs that inhibit ADENOSINE DEAMINASE activity.
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Compound notes
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