Summary
IMPPAT Phytochemical identifier: IMPHY009278
Phytochemical name: Paraxanthine
Synonymous chemical names:p-xanthine, paraxanthine
External chemical identifiers:CID:4687, ChEMBL:CHEMBL1158, ChEBI:25858, ZINC:ZINC000000120234, FDASRS:Q3565Y41V7, SureChEMBL:SCHEMBL232702, MolPort-046-683-525
Chemical structure information
SMILES:
Cn1cnc2c1c(=O)n(c(=O)[nH]2)CInChI:
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-NDeepSMILES:
Cncncc5c=O)nc=O)[nH]6))CFunctional groups:
c=O, c[nH]c, cn(c)C, cnc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1[nH]c(=O)c2[nH]cnc2[nH]1Scaffold Graph/Node level:
OC1NC(O)C2NCNC2N1Scaffold Graph level:
CC1CC(C)C2CCCC2C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Organoheterocyclic compoundsClassyFire 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
Chemical structure download