Chemical Component Summary

NameN-[4-[2-(2-AMINO-4-METHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYL]GLUTAMIC ACID
Identifiers(2S)-2-[[4-[2-(2-amino-4-methyl-7H-pyrrolo[4,5-e]pyrimidin-5-yl)ethyl]phenyl]carbonylamino]pentanedioic acid
FormulaC21 H23 N5 O5
Molecular Weight425.438
TypeNON-POLYMER
Isomeric SMILESCc1c2c(c[nH]c2nc(n1)N)CCc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C21H23N5O5/c1-11-17-14(10-23-18(17)26-21(22)24-11)7-4-12-2-5-13(6-3-12)19(29)25-15(20(30)31)8-9-16(27)28/h2-3,5-6,10,15H,4,7-9H2,1H3,(H,25,29)(H,27,28)(H,30,31)(H3,22,23,24,26)/t15-/m0/s1
InChIKeyFICRNCFTTZHHPO-HNNXBMFYSA-N

Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count1
Bond Count56
Aromatic Bond Count16

Related Resource References

Resource NameReference
Pharos CHEMBL439973
PubChem 5288461, 445207
ChEMBL CHEMBL439973