4-A amino- 6- bromo- 5- cyano- 7- (2, 3, 5- tri- O- benzoyl- β- D- ribofuranosyl) pyrrolo[2, 3- d] pyrimidine - CAS 151707-53-8

Catalog:	BB054870
Product Name:	4-A amino- 6- bromo- 5- cyano- 7- (2, 3, 5- tri- O- benzoyl- β- D- ribofuranosyl) pyrrolo[2, 3- d] pyrimidine
CAS:	151707-53-8
Synonyms:	(2R, 3R, 4R, 5R) - 2- (4- Amino- 6- bromo- 5- cyano- 7H- pyrrolo[2, 3- d] pyrimidin- 7- yl) - 5- ((benzoyloxy) methyl) tetrahydrofuran- 3, 4- diyl dibenzoate

Technical Data

IUPAC Name:	[(2R,3R,4R,5R)-5-(4-amino-6-bromo-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
Molecular Weight:	682.49
Molecular Formula:	C33H24BrN5O7
Canonical SMILES:	C1=CC=C(C=C1)C(=O)OCC2C(C(C(O2)N3C(=C(C4=C(N=CN=C43)N)C#N)Br)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6
InChI:	InChI=1S/C33H24BrN5O7/c34-27-22(16-35)24-28(36)37-18-38-29(24)39(27)30-26(46-33(42)21-14-8-3-9-15-21)25(45-32(41)20-12-6-2-7-13-20)23(44-30)17-43-31(40)19-10-4-1-5-11-19/h1-15,18,23,25-26,30H,17H2,(H2,36,37,38)/t23-,25-,26-,30-/m1/s1
InChI Key:	ZAWGKZQDLITTKU-NYBSAPDNSA-N

Complexity:	1130
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	4
Defined Bond Stereocenter Count:	0
Exact Mass:	681.08591
Formal Charge:	0
Heavy Atom Count:	46
Hydrogen Bond Acceptor Count:	11
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	681.08591
Rotatable Bond Count:	11
Topological Polar Surface Area:	169Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	5.5