Summary

IMPPAT Phytochemical identifier: IMPHY004089

Phytochemical name: N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide

Synonymous chemical names:
allithiamine

External chemical identifiers:
CID:3037212, ChEBI:169524, ZINC:ZINC000033753930, FDASRS:83SWN21920, SureChEMBL:SCHEMBL163426

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Chemical structure information

SMILES:
OCC/C(=C(/N(Cc1cnc(nc1N)C)C=O)C)/SSCC=C

InChI:
InChI=1S/C15H22N4O2S2/c1-4-7-22-23-14(5-6-20)11(2)19(10-21)9-13-8-17-12(3)18-15(13)16/h4,8,10,20H,1,5-7,9H2,2-3H3,(H2,16,17,18)/b14-11-

InChIKey:
WNCAVNGLACHSRZ-KAMYIIQDSA-N

DeepSMILES:
OCC/C=C/NCccncnc6N)))C))))))C=O)))C))/SSCC=C

Functional groups:
C=CC, CO, CSS/C(C)=C(/C)N(C)C=O, cN, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cncnc1

Scaffold Graph/Node level:
C1CNCNC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Diazines

ClassyFire Subclass: Pyrimidines and pyrimidine derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: 0.832

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Chemical structure download