Dihydrozeatin-9-N-glucoside-O-glucoside
PubChem CID: 25201670
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| Compound Synonyms | dihydrozeatin-9-N-glucoside-O-glucoside, CHEBI:133477, 9,O-di(alpha-D-glucosyl)dihydrozeatin, 4-[(9-alpha-D-glucopyranosyl-9H-purin-6-yl)amino]-2-methylbutyl alpha-D-glucopyranoside, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[6-[[3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]purin-9-yl]oxane-3,4,5-triol, 4-((9-alpha-D-glucopyranosyl-9H-purin-6-yl)amino)-2-methylbutyl alpha-D-glucopyranoside, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(6-((3-methyl-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybutyl)amino)purin-9-yl)oxane-3,4,5-triol, 619326-04-4 |
|---|---|
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 746.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[6-[[3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]purin-9-yl]oxane-3,4,5-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -2.1 |
| Is Pains | False |
| Molecular Formula | C22H35N5O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KDIRTCPHKDPWMQ-ASAMELDWSA-N |
| Fcsp3 | 0.7727272727272727 |
| Rotatable Bond Count | 10.0 |
| Compound Name | Dihydrozeatin-9-N-glucoside-O-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 545.233 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 545.233 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 545.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3957483578947392 |
| Inchi | InChI=1S/C22H35N5O11/c1-9(6-36-22-18(35)16(33)14(31)11(5-29)38-22)2-3-23-19-12-20(25-7-24-19)27(8-26-12)21-17(34)15(32)13(30)10(4-28)37-21/h7-11,13-18,21-22,28-35H,2-6H2,1H3,(H,23,24,25)/t9?,10-,11-,13-,14-,15+,16+,17-,18-,21+,22+/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)CO[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients