Nulibry Hydrobromide Salt - CAS 1431508-32-5

Catalog:	BB058789
Product Name:	Nulibry Hydrobromide Salt
CAS:	1431508-32-5
Synonyms:	Fosdenopterin hydrobromide

Technical Data

IUPAC Name:	(1R,10R,12S,17R)-5-amino-11,11,14-trihydroxy-14-oxo-13,15,18-trioxa-2,4,6,9-tetraza-14λ5-phosphatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-dien-7-onehydrobromide
Description:	Nulibry Hydrobromide Salt can be useful in the synthesis of cyclic pyranopterin monophosphate, a biosynthetic intermediate in the molybdenum cofactor pathway.
Molecular Weight:	444.13
Molecular Formula:	C10H14N5O8P·HBr
Canonical SMILES:	C1C2C(C(C3C(O2)NC4=C(N3)C(=O)NC(=N4)N)(O)O)OP(=O)(O1)O.Br
InChI:	InChI=1S/C10H14N5O8P.BrH/c11-9-14-6-3(7(16)15-9)12-4-8(13-6)22-2-1-21-24(19,20)23-5(2)10(4,17)18/h2,4-5,8,12,17-18H,1H2,(H,19,20)(H4,11,13,14,15,16)1H/t2-,4-,5+,8-/m1./s1
InChI Key:	NKQPERIISGIRLV-KGZDAJGASA-N
References:	Clinch, K., et al. J. Med. Chem., 56, 1730 (2013).

Complexity:	722
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	4
Defined Bond Stereocenter Count:	0
Exact Mass:	442.98416
Formal Charge:	0
Heavy Atom Count:	25
Hydrogen Bond Acceptor Count:	11
Hydrogen Bond Donor Count:	8
Isotope Atom Count:	0
Monoisotopic Mass:	442.98416
Rotatable Bond Count:	0
Topological Polar Surface Area:	197Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0