trans-pinometostat (Q27277695)

5'-Deoxy-5'-[isopropyl(trans-3-{2-[5-(2-methyl-2-propanyl)-1H-benzimidazol-2-yl]ethyl}cyclobutyl)amino]adenosine (English)

pinometostat (incomplete stereochemistry)

14 October 2016

stereoisomer of

1 reference

1 reference

C₃₀H₄₂N₈O₃

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC(N(C1CC(C1)CCC2=NC3=C(N2)C=CC(=C3)C(C)(C)C)CC4OC(C(C4O)O)N5C6=NC=NC(=C6N=C5)N)C

1 reference

trans-pinometostat (English)

14 October 2016

isomeric SMILES

CC(N([C@H]1C[C@@H](C1)CCC2=NC3=C(N2)C=CC(=C3)C(C)(C)C)C[C@H]4O[C@H]([C@@H]([C@@H]4O)O)N5C6=NC=NC(=C6N=C5)N)C

1 reference

trans-pinometostat (English)

InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19-,22-,25-,26-,29-/m1/s1

14 October 2016

Identifiers

InChI

1 reference

trans-pinometostat (English)

LXFOLMYKSYSZQS-YKPYGOBTSA-N

14 October 2016

InChIKey

1 reference

trans-pinometostat (English)

14 October 2016

1 reference

trans-pinometostat (English)

14 October 2016

1 reference

5'-Deoxy-5'-[isopropyl(trans-3-{2-[5-(2-methyl-2-propanyl)-1H-benzimidazol-2-yl]ethyl}cyclobutyl)amino]adenosine (English)

14 October 2016

1 reference

trans-pinometostat (English)