6-(o-Hydroxybenzylamino)-2-methylthio-9-beta-d-glucofuranosylpurine
PubChem CID: 129829071
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| Compound Synonyms | 6-(o-hydroxybenzylamino)-2-methylthio-9-beta-d-glucofuranosylpurine |
|---|---|
| Topological Polar Surface Area | 191.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 596.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-[6-[(2-hydroxyphenyl)methylamino]-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C19H23N5O6S |
| Prediction Swissadme | 0.0 |
| Inchi Key | IFUUHIRDBFGNJB-LWWONICKSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -5.38 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.234 |
| Compound Name | 6-(o-Hydroxybenzylamino)-2-methylthio-9-beta-d-glucofuranosylpurine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 449.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 449.137 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 449.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6047963161290326 |
| Inchi | InChI=1S/C19H23N5O6S/c1-31-19-22-16(20-6-9-4-2-3-5-10(9)26)12-17(23-19)24(8-21-12)18-14(29)13(28)15(30-18)11(27)7-25/h2-5,8,11,13-15,18,25-29H,6-7H2,1H3,(H,20,22,23)/t11-,13-,14-,15-,18-/m1/s1 |
| Smiles | CSC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)NCC4=CC=CC=C4O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gmelina Arborea (Plant) Rel Props:Source_db:cmaup_ingredients