Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007166

Phytochemical name: Kinetin riboside

Synonymous chemical names:
kinetin riboside

External chemical identifiers:
CID:CID_20345, ChEMBL:CHEMBL411066, ChEBI:CHEBI:95050, ZINC:ZINC000002169849, SureChEMBL:SCHEMBL3190252, MolPort-003-894-639

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Chemical structure information

SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1ccco1

InChI:
InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)/t9-,11-,12-,15-/m1/s1

InChIKey:
CAGLGYNQQSIUGX-SDBHATRESA-N

DeepSMILES:
OC[C@H]O[C@H][C@@H][C@@H]5O))O))ncncc5ncnc6NCcccco5

Functional groups:
CO, COC, cn(C)c, cnc, cNC, coc

Link to spectral information:
MSBNK-Washington_State_Univ-BML81538, MSBNK-Washington_State_Univ-BML81537, MSBNK-Washington_State_Univ-BML81536, MSBNK-Washington_State_Univ-BML81535, MSBNK-Washington_State_Univ-BML01863, MSBNK-Washington_State_Univ-BML00556, MSBNK-Washington_State_Univ-BML00540, MSBNK-Washington_State_Univ-BML00531, MSBNK-Washington_State_Univ-BML00522, MSBNK-Washington_State_Univ-BML00548

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1coc(CNc2ncnc3c2ncn3C2CCCO2)c1

Scaffold Graph/Node level:
C1COC(CNC2NCNC3C2NCN3C2CCCO2)C1

Scaffold Graph level:
C1CCC(CCC2CCCC3C(C4CCCC4)CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Nucleosides, nucleotides, and analogues

ClassyFire Class: Purine nucleosides

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Purine alkaloids

NP-Likeness score: 0.242

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Chemical structure download