6-Benzylaminopurine 9-(beta-D-glucoside)
PubChem CID: 11552796
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| Compound Synonyms | 6-Benzylaminopurine 9-(beta-D-glucoside), (2R,3R,4S,5S,6R)-2-[6-(benzylamino)purin-9-yl]-6-(hydroxymethyl)oxane-3,4,5-triol, 6-Benzylamino-9-(a-D-glucopyranosyl)purine, 6-Benzyaminopurine 9-(beta-blucoside, SCHEMBL25167728, DTXSID00675676, Benzyladenine 3-O-beta-D-glucoside, NB04599, 6-Benzylaminopurine 9-(?-D-glucoside), 6-Benzylaminopurine (9-beta-D-glucoside), 6-benzylamino-9-beta-d-glucopyranosylpurine, 9-beta-D-Glucopyranosyl-N-(phenylmethyl)-9H-purin-6-amine, 9ED4346E-724B-4378-9E6F-0DB7044BC416, (2R,3R,4S,5S,6R)-2-((Z)-6-(benzylimino)-1H-purin-9(6H)-yl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Description | Benzyladenine 3-o-beta-d-glucoside is a member of the class of compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether). Benzyladenine 3-o-beta-d-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Benzyladenine 3-o-beta-d-glucoside can be found in soy bean, which makes benzyladenine 3-o-beta-d-glucoside a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 511.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[6-(benzylamino)purin-9-yl]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | False |
| Class | Organooxygen compounds |
| Xlogp | 0.5 |
| Superclass | Organic oxygen compounds |
| Is Pains | False |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Molecular Formula | C18H21N5O5 |
| Inchi Key | KRUUBWXADMDQSI-BWOYXGKQSA-N |
| Rotatable Bond Count | 5.0 |
| Synonyms | 6-Benzylamino-3-beta-D-glucopyranosylpurine, N6-Benzyladenine-3-glucoside, Benzyladenine 3-O-b-D-glucoside, Benzyladenine 3-O-β-D-glucoside |
| Compound Name | 6-Benzylaminopurine 9-(beta-D-glucoside) |
| Kingdom | Organic compounds |
| Exact Mass | 387.154 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 387.154 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 387.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C18H21N5O5/c24-7-11-13(25)14(26)15(27)18(28-11)23-9-22-12-16(20-8-21-17(12)23)19-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-15,18,24-27H,6-7H2,(H,19,20,21)/t11-,13-,14+,15-,18-/m1/s1 |
| Smiles | C1=CC=C(C=C1)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Glycosylamines |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all