Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007185

Phytochemical name: Paraxanthine

Synonymous chemical names:
Paraxanthine, p-xanthine, paraxanthine

External chemical identifiers:
CID:CID_4687, ChEMBL:CHEMBL1158, ChEBI:CHEBI:25858, ZINC:ZINC000000120234, FDASRS:Q3565Y41V7, SureChEMBL:SCHEMBL232702, MolPort-046-683-525

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Chemical structure information

SMILES:
Cn1cnc2c1c(=O)n(c(=O)[nH]2)C

InChI:
InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)

InChIKey:
QUNWUDVFRNGTCO-UHFFFAOYSA-N

DeepSMILES:
Cncncc5c=O)nc=O)[nH]6))C

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

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS103004, MSBNK-RIKEN_ReSpect-PS103003, MSBNK-RIKEN_ReSpect-PS103002, MSBNK-RIKEN_ReSpect-PS103001, MSBNK-RIKEN-PR100870, MSBNK-RIKEN-PR100414, MSBNK-Eawag-EQ01086209, MSBNK-Osaka_Univ-OUF00415, MSBNK-Eawag-EQ01086207, MSBNK-Eawag-EQ01086201, MSBNK-Eawag-EQ01086202, MSBNK-Eawag-EQ01086203, MSBNK-Eawag-EQ01086208, MSBNK-Eawag-EQ01086205, MSBNK-Eawag-EQ01086206, MSBNK-Eawag-EQ01086204

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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: -0.687

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Chemical structure download