1-(3-O-Acetyl-2-deoxy-β-D-erythro-pentofuranosyl)-4-amino-1,3,5-triazin-2(1H)-one - CAS 1254186-97-4

Catalog:	BB075508
Product Name:	1-(3-O-Acetyl-2-deoxy-β-D-erythro-pentofuranosyl)-4-amino-1,3,5-triazin-2(1H)-one
CAS:	1254186-97-4
Synonyms:	(2R,3S,5S)-5-(4-amino-2-oxo-1,2-dihydro-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl acetate

Technical Data

IUPAC Name:	[(2R,3S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
Description:	1-(3-O-Acetyl-2-deoxy-β-D-erythro-pentofuranosyl)-4-amino-1,3,5-triazin-2(1H)-one is an intermediate in the synthesis of metabolites of Azadeoxycytidine (A796950), as neoplasm inhibitor.
Molecular Weight:	270.24
Molecular Formula:	C10H14N4O5
Canonical SMILES:	CC(=O)OC1CC(OC1CO)N2C=NC(=NC2=O)N
InChI:	InChI=1S/C10H14N4O5/c1-5(16)18-6-2-8(19-7(6)3-15)14-4-12-9(11)13-10(14)17/h4,6-8,15H,2-3H2,1H3,(H2,11,13,17)/t6-,7+,8-/m0/s1
InChI Key:	YVKCPYUBEXIXEA-RNJXMRFFSA-N
Melting Point:	>167°C (dec.)
Solubility:	DMSO (Slightly), Methanol (Very Slightly)
Appearance:	White Solid
References:	Cihak, A., et al. Eur. J. Cancer, 14, 117 (1978),.

Complexity:	449
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	3
Defined Bond Stereocenter Count:	0
Exact Mass:	270.09641956
Formal Charge:	0
Heavy Atom Count:	19
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	270.09641956
Rotatable Bond Count:	4
Topological Polar Surface Area:	127Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-1.6