Dedihydroxy Dichloroganciclovir - CAS 441349-85-5

Catalog:	BB062713
Product Name:	Dedihydroxy Dichloroganciclovir
CAS:	441349-85-5
Synonyms:	2-Amino-9-[[2-chloro-1-(chloromethyl)ethoxy]methyl]-1,9-dihydro-6H-purin-6-one; 2-Amino-9-(((1,3-dichloropropan-2-yl)oxy)methyl)-3H-purin-6(9H)-one

Technical Data

IUPAC Name:	2-amino-9-(1,3-dichloropropan-2-yloxymethyl)-1H-purin-6-one
Description:	Dedihydroxy Dichloroganciclovir is an intermediate in the synthesis of the anit-viral medicine Ganciclovir (G235000).
Molecular Weight:	292.12
Molecular Formula:	C9H11Cl2N5O2
Canonical SMILES:	C1=NC2=C(N1COC(CCl)CCl)N=C(NC2=O)N
InChI:	InChI=1S/C9H11Cl2N5O2/c10-1-5(2-11)18-4-16-3-13-6-7(16)14-9(12)15-8(6)17/h3,5H,1-2,4H2,(H3,12,14,15,17)
InChI Key:	GYWLSXDKTRNXND-UHFFFAOYSA-N
References:	Halloran, P.J. and Fenton, R.G. Cancer Res., 58, 3855 (1998); Rubsam, L.Z., et al. Cancer Res., 59, 669 (1999); Yamasaki, H., et al. C.R. Acad. Sci. III, 322, 151 (1999).

Complexity:	350
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	291.02898
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	291.02898
Rotatable Bond Count:	5
Topological Polar Surface Area:	94.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0