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 |
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: | 105Ų |
Undefined Atom Stereocenter Count: | 3 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.7 |
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