2,6-Dichloro-9-(3,5-di-O-acetyl-2-deoxy-α-D-erythro-pentofuranosyl)-9H-purine - CAS 4594-53-0

Catalog:	BB066577
Product Name:	2,6-Dichloro-9-(3,5-di-O-acetyl-2-deoxy-α-D-erythro-pentofuranosyl)-9H-purine
CAS:	4594-53-0
Synonyms:	2,6-Dichloro-9-(2-deoxy-α-D-erythro-pentofuranosyl)diacetate-9H-purine; 2,6-Dichloro-9-(2-deoxy-α-D-erythro-pentofuranosyl)diacetate(ester)-9H-purine; NSC 108610

Technical Data

IUPAC Name:	[3-acetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate
Description:	2,6-Dichloro-9-(3,5-di-O-acetyl-2-deoxy-α-D-erythro-pentofuranosyl)-9H-purine is an intermediate in the synthesis of 1'-epi-Cladribine (C557495), an impurity of Cladribine (C557500), a substituted purine nucleoside with antileukemic activity.
Molecular Weight:	389.19
Molecular Formula:	C14H14Cl2N4O5
Canonical SMILES:	CC(=O)OCC1C(CC(O1)N2C=NC3=C2N=C(N=C3Cl)Cl)OC(=O)C
InChI:	InChI=1S/C14H14Cl2N4O5/c1-6(21)23-4-9-8(24-7(2)22)3-10(25-9)20-5-17-11-12(15)18-14(16)19-13(11)20/h5,8-10H,3-4H2,1-2H3
InChI Key:	ZARMRBFJHQVCEX-UHFFFAOYSA-N
References:	Seto, S., et al. J. Clin. Invest., 75, 377 (1985), Piro, L.D., et al. N. Engl. J. Med., 322, 1117 (1990),.

Complexity:	528
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	388.0341249
Formal Charge:	0
Heavy Atom Count:	25
Hydrogen Bond Acceptor Count:	8
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	388.0341249
Rotatable Bond Count:	6
Topological Polar Surface Area:	105Å²
Undefined Atom Stereocenter Count:	3
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7