Summary

IMPPAT Phytochemical identifier: IMPHY012197

Phytochemical name: Adenosine

Synonymous chemical names:
adenosine

External chemical identifiers:
CID:60961, ChEMBL:CHEMBL477, ChEBI:16335, ZINC:ZINC000002169830, FDASRS:K72T3FS567, SureChEMBL:SCHEMBL731, MolPort-001-838-229

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Chemical structure information

SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N

InChI:
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

InChIKey:
OIRDTQYFTABQOQ-KQYNXXCUSA-N

DeepSMILES:
OC[C@H]O[C@H][C@@H][C@@H]5O))O))ncncc5ncnc6N

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ncc2ncn(C3CCCO3)c2n1

Scaffold Graph/Node level:
C1COC(N2CNC3CNCNC32)C1

Scaffold Graph level:
C1CCC2C(C1)CCC2C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Nucleosides, nucleotides, and analogues

ClassyFire Class: Purine nucleosides

NP Classifier Biosynthetic pathway: Carbohydrates

NP Classifier Superclass: Nucleosides

NP Classifier Class: Purine nucleos(t)ides

NP-Likeness score: 1.314

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Chemical structure download