Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016582

Phytochemical name: 1-Methylxanthine

Synonymous chemical names:
methylxanthine

External chemical identifiers:
CID:CID_80220, ChEMBL:CHEMBL1250, ChEBI:CHEBI:68444, ZINC:ZINC000013517144, FDASRS:7EE8WCA32U, SureChEMBL:SCHEMBL10996, MolPort-003-824-632

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Chemical structure information

SMILES:
Cn1c(=O)[nH]c2c(c1=O)[nH]cn2

InChI:
InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)

InChIKey:
MVOYJPOZRLFTCP-UHFFFAOYSA-N

DeepSMILES:
Cnc=O)[nH]ccc6=O))[nH]cn5

Functional groups:
cn(C)c, c=O, c[nH]c, cnc

Link to spectral information:
MSBNK-Eawag-EQ01150651, MSBNK-Eawag-EQ01150658, MSBNK-Eawag-EQ01150657, MSBNK-Eawag-EQ01150656, MSBNK-Eawag-EQ01150654, MSBNK-Eawag-EQ01150653, MSBNK-Eawag-EQ01150652, MSBNK-Eawag-EQ01150609, MSBNK-Eawag-EQ01150655, MSBNK-Eawag-EQ01150607, MSBNK-Eawag-EQ01150606, MSBNK-Eawag-EQ01150605, MSBNK-Eawag-EQ01150604, MSBNK-Eawag-EQ01150608, MSBNK-Eawag-EQ01150603, MSBNK-Eawag-EQ01150602, MSBNK-Eawag-EQ01150601

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1[nH]c(=O)c2[nH]cnc2[nH]1

Scaffold Graph/Node level:
OC1NC(O)C2NCNC2N1

Scaffold Graph level:
CC1CC(C)C2CCCC2C1

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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: -0.498

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Chemical structure download