Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID012061

Phytochemical name: (S)-2-Amino-3-{[(E)-4-hydroxy-3-methylbut-2-enylamino]purin-9-yl}propanoic acid

Synonymous chemical names:
(s)-(e)-lupinic acid

External chemical identifiers:
CID:CID_5461055, ChEBI:CHEBI:30886, ZINC:ZINC000013508622

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Chemical structure information

SMILES:
OC/C(=C/CNc1ncnc2c1ncn2C[C@H](C(=O)O)N)/C

InChI:
InChI=1S/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/b8-2+/t9-/m1/s1

InChIKey:
LJJHXRRUVASJDX-YPNJUMGQSA-N

DeepSMILES:
OC/C=C/CNcncncc6ncn5C[C@H]C=O)O))N)))))))))))))))/C

Functional groups:
CO, C/C=C(/C)C, cNC, cnc, cn(C)c, CC(=O)O, CN

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ncc2nc[nH]c2n1

Scaffold Graph/Node level:
C1NCC2NCNC2N1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Imidazopyrimidines

ClassyFire Subclass: Purines and purine derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Purine alkaloids

NP-Likeness score: 0.337

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Chemical structure download