(2R,3R,4S,5S,6R)-2-(((E)-4-((9-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-6-yl)amino)-2-methylbut-2-en-1-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
PubChem CID: 11713250
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| Compound Synonyms | 62512-97-4, (2R,3R,4S,5S,6R)-2-(((E)-4-((9-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-6-yl)amino)-2-methylbut-2-en-1-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol, trans-Zeatin-O-glucoside riboside, Zeatin riboside O-glucoside, Cis-Zeatin-riboside-O-glucoside, DTXSID701310120, NZ30326, Q63409777, 6-((E)-4-b-D-glucopyranosyloxy-3-methylbut-2-enylamino)-9-b-D-ribofuranosylpurine |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C(CCCC1CCCC2C(C3CCCC3)CCC12)CCC1CCCCC1 |
| Np Classifier Class | Purine alkaloids |
| Deep Smiles | OC[C@H]O[C@H][C@@H][C@@H]5O))O))ncncc5ncnc6NC/C=C/CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Purine nucleosides |
| Scaffold Graph Node Level | C(CCOC1CCCCO1)CNC1NCNC2C1NCN2C1CCCO1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 752.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(E)-4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Nucleosides, nucleotides, and analogues |
| Xlogp | -1.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H31N5O10 |
| Scaffold Graph Node Bond Level | C(=CCOC1CCCCO1)CNc1ncnc2c1ncn2C1CCCO1 |
| Inchi Key | MVMBTNNVZQRZQT-BPDSZQNASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | zeatin riboside-o-glucoside |
| Esol Class | Very soluble |
| Functional Groups | C/C=C(/C)C, CO, COC, CO[C@@H](C)OC, cNC, cn(c)C, cnc |
| Compound Name | (2R,3R,4S,5S,6R)-2-(((E)-4-((9-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-6-yl)amino)-2-methylbut-2-en-1-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol |
| Exact Mass | 513.207 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 513.207 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 513.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10-,11-,13-,14-,15+,16-,17-,20-,21-/m1/s1 |
| Smiles | C/C(=C\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)/CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075