NSC 66058 - CAS 7253-54-5

Catalog:	BB058734
Product Name:	NSC 66058
CAS:	7253-54-5
Synonyms:	2-Deoxy-2-[(2,4-dinitrophenyl)amino]-D-glucopyranose

Technical Data

IUPAC Name:	3-(2,4-dinitroanilino)-6-(hydroxymethyl)oxane-2,4,5-triol
Description:	NSC 66058 is an intermediate in the synthesis of Gentamicin X2 Sulfate (G360605), a derivative of Gentamicin which is an aminoglycoside antibiotic.
Molecular Weight:	345.26
Molecular Formula:	C12H15N3O9
Canonical SMILES:	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NC2C(C(C(OC2O)CO)O)O
InChI:	InChI=1S/C12H15N3O9/c16-4-8-10(17)11(18)9(12(19)24-8)13-6-2-1-5(14(20)21)3-7(6)15(22)23/h1-3,8-13,16-19H,4H2
InChI Key:	YMQMVONSQIWFNM-UHFFFAOYSA-N
References:	Jarai, M., et al. Hung. Teljes, HU 34989 A2 19850528 (1985); Cooper, D., et al. U.S., US 3915955 A 19751028. (1975).

Complexity:	468
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	345.08082906
Formal Charge:	0
Heavy Atom Count:	24
Hydrogen Bond Acceptor Count:	10
Hydrogen Bond Donor Count:	5
Isotope Atom Count:	0
Monoisotopic Mass:	345.08082906
Rotatable Bond Count:	3
Topological Polar Surface Area:	194Å²
Undefined Atom Stereocenter Count:	5
Undefined Bond Stereocenter Count:	0
XLogP3:	0