2'-Deoxyribavirin - CAS 40372-06-3

Catalog:	BB068492
Product Name:	2'-Deoxyribavirin
CAS:	40372-06-3
Synonyms:	1-(2-Deoxy-β-D-erythro-pentofuranosyl)-1H-1,2,4-triazole-3-carboxamide; 1-(2-Deoxy-β-D-ribofuranosyl)-1,2,4-triazole-3-carboxamide

Technical Data

IUPAC Name:	1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
Description:	2'-Deoxyribavirin, is an intermediate used for the synthesis of 2'-Deoxyribavirin-5'-triphosphate (D249940), which is a potential new inhibitor for HIV-1 replication. In addition, the triphosphate analog may be incorporated with several naturally occuring nucleosides.
Molecular Weight:	228.21
Molecular Formula:	C8H12N4O4
Canonical SMILES:	C1C(C(OC1N2C=NC(=N2)C(=O)N)CO)O
InChI:	InChI=1S/C8H12N4O4/c9-7(15)8-10-3-12(11-8)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,15)/t4-,5+,6+/m0/s1
InChI Key:	GODSJHAJEWFDAD-KVQBGUIXSA-N
References:	Vivet-Boudou, V. et al. Nucleos. Nucleot. Nucl., 26, 743 (2007).

Complexity:	277
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	3
Defined Bond Stereocenter Count:	0
Exact Mass:	228.08585488
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	228.08585488
Rotatable Bond Count:	3
Topological Polar Surface Area:	124Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.9