Isopentenyl-Adenine-9-glucoside
PubChem CID: 11675006
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Isopentenyl-Adenine-9-glucoside, 83087-94-9(Putative), 83087-94-9, (2R,3S,4S,5R,6R)-2-(Hydroxymethyl)-6-(6-((3-methylbut-2-en-1-yl)amino)-9H-purin-9-yl)tetrahydro-2H-pyran-3,4,5-triol, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[6-(3-methylbut-2-enylamino)purin-9-yl]oxane-3,4,5-triol, N6-Isopentenyladenine-9-glucuronide, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(6-(3-methylbut-2-enylamino)purin-9-yl)oxane-3,4,5-triol, SCHEMBL25170535, DTXSID001345639, 9-beta-d-glucopyranosyl-6-(3-methyl-2-butenylamino)purine |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(C2CCC3CCCCC32)CC1 |
| Np Classifier Class | Purine alkaloids |
| Deep Smiles | OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ncncc5ncnc6NCC=CC)C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(N2CNC3CNCNC32)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[6-(3-methylbut-2-enylamino)purin-9-yl]oxane-3,4,5-triol |
| Class | Organooxygen compounds |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.5 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H23N5O5 |
| Scaffold Graph Node Bond Level | c1ncc2ncn(C3CCCCO3)c2n1 |
| Inchi Key | XEHLLUQVSRLWMH-HDNYONAXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | 9-beta-D-Glucopyranosyl-N-(3-methyl-2-butenyl)-9H-purin-6-amine, 9-Β-D-glucopyranosyl-N-(3-methyl-2-butenyl)-9H-purin-6-amine, Isopentenyladenine 9-glucoside, N6-(delta2-Isopentenyl)adenine N-glucoside, N6-(Δ2-isopentenyl)adenine N-glucoside, Isopentenyladenine-9-N-glucoside, purine, 9-beta-d-glucopyranosyl-6-(3-methyl-2-butenylamino- |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO, COC, cNC, cn(c)C, cnc |
| Compound Name | Isopentenyl-Adenine-9-glucoside |
| Kingdom | Organic compounds |
| Exact Mass | 365.17 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 365.17 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 365.38 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)21(7-20-10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11-,12+,13-,16-/m1/s1 |
| Smiles | CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Glycosylamines |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Reference:ISBN:9788185042114