VER-155008 3.9μM R06 exp301

PubChem Name: 5'-O-[(4-Cyanophenyl)methyl]-8-[[(3,4-dichlorophenyl)methyl]amino]-adenosine

Synonyms: N/A

CAS #: 1134156-31-2

PubChem CID: 25195348

IUPAC: 4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzonitrile

INCHI Name: InChI=1S/C25H23Cl2N7O4/c26-16-6-5-15(7-17(16)27)9-30-25-33-19-22(29)31-12-32-23(19)34(25)24-21(36)20(35)18(38-24)11-37-10-14-3-1-13(8-28)2-4-14/h1-7,12,18,20-21,24,35-36H,9-11H2,(H,30,33)(H2,29,31,32)/t18-,20-,21-,24-/m1/s1

INCHI Key: ZXGGCBQORXDVTE-UMCMBGNQSA-N

Molecular Weight: 556.4

Canonical SMILES: C1=CC(=CC=C1COCC2C(C(C(O2)N3C4=NC=NC(=C4N=C3NCC5=CC(=C(C=C5)Cl)Cl)N)O)O)C#N

Isomeric SMILES: C1=CC(=CC=C1COC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3NCC5=CC(=C(C=C5)Cl)Cl)N)O)O)C#N

Molecular Formula: C25H23Cl2N7O4

Supplier Name: Cayman Chemical

Catalog #: 17257

Lot #: N/A

HRMS (ESI-TOF) m/z: (M+H)+ Calcd for C25H23Cl2N7O4 556.12613; found 556.12669

Platform ID: VER-155008

Min: -10.6600; Max: 98.1898