55102-44-8 , Bofumustine, CAS:55102-44-8

55102-44-8 , Bofumustine,
CAS:55102-44-8
C18H21ClN4O9 / 472.834

波呋莫司汀 , Bofumustine

Bofumustine is a chloroethylamine derivative, with alkylating activity. Bofumustine alkylates DNA and forms DNA-DNA crosslinks, which result in the inhibition of DNA, RNA and protein synthesis and ultimately the induction of apoptosis.

CAS Number	55102-44-8
Product Name	Bofumustine
IUPAC Name	[(3aR,6R,6aR)-4-[[2-chloroethyl(nitroso)carbamoyl]amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-nitrobenzoate
Molecular Formula	C18H21ClN4O9
Molecular Weight	472.834 g/mol
InChI	InChI=1S/C18H21ClN4O9/c1-18(2)31-13-12(9-29-16(24)10-3-5-11(6-4-10)23(27)28)30-15(14(13)32-18)20-17(25)22(21-26)8-7-19/h3-6,12-15H,7-9H2,1-2H3,(H,20,25)/t12-,13-,14-,15?/m1/s1
InChI Key	YASNUXZKZNVXIS-CBNXCZCTSA-N
SMILES	CC1(OC2C(OC(C2O1)NC(=O)N(CCCl)N=O)COC(=O)C3=CC=C(C=C3)[N+](=O)[O-])C
Solubility	Soluble in DMSO
Synonyms	1-(2-chloroethyl)-3-(1'-(5'-4-nitrobenzoyl-2',3'-isopropylidene)-alpha,beta-D-ribofuranosyl)-1-nitrosourea, N-(2-chloroethyl)-1-ribofuranosyl-2',3'-isopropylidene-5'-(p-nitrobenzoate)-3-nitrosourea, RFCNU, RFCNU, (beta-D-ribofuranosyl)-isomer
Canonical SMILES	CC1(OC2C(OC(C2O1)NC(=O)N(CCCl)N=O)COC(=O)C3=CC=C(C=C3)[N+](=O)[O-])C
Isomeric SMILES	CC1(O[C@@H]2[C@H](OC([C@@H]2O1)NC(=O)N(CCCl)N=O)COC(=O)C3=CC=C(C=C3)[N+](=O)[O-])C