Chemical Component Summary

Name5'-S-[2-(benzylcarbamamido)ethyl]-5'-thioadenosine
Identifiers1-[2-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]ethyl]-3-(phenylmethyl)urea
FormulaC20 H25 N7 O4 S
Molecular Weight459.522
TypeNON-POLYMER
Isomeric SMILESc1ccc(cc1)CNC(=O)NCCSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
InChIInChI=1S/C20H25N7O4S/c21-17-14-18(25-10-24-17)27(11-26-14)19-16(29)15(28)13(31-19)9-32-7-6-22-20(30)23-8-12-4-2-1-3-5-12/h1-5,10-11,13,15-16,19,28-29H,6-9H2,(H2,21,24,25)(H2,22,23,30)/t13-,15-,16-,19-/m1/s1
InChIKeyUTFOOFWJWOBJJY-NVQRDWNXSA-N

Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count4
Bond Count60
Aromatic Bond Count16

Related Resource References

Resource NameReference
PubChem 168007537