Benzyladenosine
Basic information
- CAS
4294-16-0- Standard SMILES
OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O- InChIKey
MRPKNNSABYPGBF-LSCFUAHRSA-N- Molecular formula
- C17H19N5O4
- Average molar mass
- 357.4 g/mol
- Monoisotopic mass
- 357.1437041
Overview
RN given refers to parent cpd
Names & identifiers
- Preferred name
- Benzyladenosine
- IUPAC
- (2R,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
- English name
- N6-Benzyladenosine
- Molecular formula
- C17H19N5O4
- Molecular weight
- 357.36
Names & synonyms
4294-16-06-Benzylaminopurine ribosideN-BenzyladenosineN(6)-BenzyladenosineBenzyladenine ribosideBenzyladenosine6-Benzyladenosine0M6S0FAH3TRefChem:164363N6-BenzyladenosineN6-Benzyl Adenosine(2R,3R,4S,5R)-2-(6-(Benzylamino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
Show more names
N6-Bn-ArBAP RIBOSEBAP RIBOSIDEADENOSINE,6N-BENZYL-2-(6-(Benzylamino)
N6-benzyladoAdenosine, N-(phenylmethyl)-C17H19N5O4MFCD00005740(2R,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diolNSC 70423SCHEMBL219438CHEMBL388757
Database identifiers
- CAS
4294-16-0- PubChem CID
- 92208
- DTXSID
DTXSID901017782- ChEMBL
CHEMBL388757- UNII
- 0M6S0FAH3T
- Nikkaji
- J150.256E
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 466
Physicochemical properties
- Melting point
- 184 · 184-186 °C
- Boiling point
- 490.01 °C · 490.01°C (rough estimate)
- Density
- 1.1786 · 1.1786 (rough estimate)
- refractive index
- 1.76 · 1.7600 (estimate)
- storage temp.
- 2 · 2-8°C
- solubility
- DMSO (Slightly), Methanol (Slightly, Sonicated)
- form
- Solid
- pka
- 13.12 · 13.12±0.70(Predicted)
- color
- White to Off-White
- BRN
- 56815 · 56815
- InChIKey
- MRPKNNSABYPGBF-LSCFUAHRSA-N
- SMILES
- OC[C@H]1O[C@@H](N2C3C(=C(N=CN=3)NCC3=CC=CC=C3)N=C2)[C@H](O)[C@@H]1O
- CAS DataBase Reference
- 4294 · 4294-16-0(CAS DataBase Reference)
- FDA UNII
- 0 M6S0FAH3T · 0M6S0FAH3T
- UNSPSC Code
- 12352200 · 12352200
- Symbol(GHS)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- F
- 10-23
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29349990
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 22-24/25-36-26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesA selective A1 adenosine receptor agonist
Upstream & downstream products
Downstream products
Suppliers
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Related reactions
1 records
Compound notes
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