Cyano glucopyranoside
PubChem CID: 54078268
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| Compound Synonyms | cyano glucopyranoside, SCHEMBL42069 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | N#COCO[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 238.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] cyanate |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H11NO6 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Inchi Key | MLGIBNZTQQXXTR-WLDMJGECSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | cyanoglucoside |
| Esol Class | Highly soluble |
| Functional Groups | CO, COC(C)OC#N |
| Compound Name | Cyano glucopyranoside |
| Exact Mass | 205.059 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 205.059 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 205.17 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H11NO6/c8-2-13-7-6(12)5(11)4(10)3(1-9)14-7/h3-7,9-12H,1H2/t3-,4-,5+,6-,7?/m1/s1 |
| Smiles | C([C@@H]1[C@H]([C@@H]([C@H](C(O1)OC#N)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Hevea Brasiliensis (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Manihot Esculenta (Plant) Rel Props:Reference:ISBN:9780387706375