Summary
IMPPAT Phytochemical identifier: IMPHY012045
Phytochemical name: Propentofylline
Synonymous chemical names:propentofylline
External chemical identifiers:CID:4938, ChEMBL:CHEMBL1079905, ChEBI:32061, ZINC:ZINC000001915505, FDASRS:5RTA398U4H, SureChEMBL:SCHEMBL74602, MolPort-003-666-436
Chemical structure information
SMILES:
CCCn1cnc2c1c(=O)n(CCCCC(=O)C)c(=O)n2CInChI:
InChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3InChIKey:
RBQOQRRFDPXAGN-UHFFFAOYSA-NDeepSMILES:
CCCncncc5c=O)nCCCCC=O)C))))))c=O)n6CFunctional groups:
CC(C)=O, c=O, 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: -1.071
Chemical structure download
