Plastatin

[(3R,4R,5R)-2-[5-(4-bromo-2,3-dioxobutyl)sulfanyl-1H-imidazo[2,1-f]purin-3-ium-3-yl]-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

Also Known As: Plastatin|[(3R,4R,5R)-2-[5-(4-Bromo-2,3-dioxobutyl)sulfanyl-1H-imidazo[2,1-f]purin-3-ium-3-yl]-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate|(8,8'-Bi-1H-Naphtho(2,3-c)pyran)-1,1',6,6',9,9'-hexone, 7-amino-3,3',4,4'-tetrahydro-7',10,10'-trihydroxy-3,3'-dimethyl-, (R-(R*,R*))-|[(3R,4R,5R)-2-[5-(4-bromo-2,3-dioxobutyl)sulfanyl-9H-imidazo[2,1-f]purin-6-ium-3-yl]-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate|5-[(4-Bromo-2,3-dioxobutyl)sulfanyl]-3-(2,5-di-O-phosphono-D-ribofuranosyl)-3,9-dihydroimidazo[2,1-i]purin-6-ium|5-[(4-Bromo-2,3-dioxobutyl)sulfanyl]-3-(2,5-di-O-phosphonopentofuranosyl)-3,9-dihydroimidazo[2,1-i]purin-6-ium

Molecular Formula	C16H19BrN5O12P2S+
Molecular Weight	645.941 g/mol
LogP	-2.2
Topological Polar Surface Area	272.0 Ų
Hydrogen Bond Donors	6
Hydrogen Bond Acceptors	15
Rotatable Bonds	11
Exact Mass	645.941
Monoisotopic Mass	645.941
Heavy Atoms	37
Complexity	974.0

Chemical Identifiers

CAS Number	98296-22-1
SMILES	C1=CN2C(=N1)C3=C(N=C2SCC(=O)C(=O)CBr)[N+](=CN3)C4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)OP(=O)(O)O
InChIKey	UFGRPFGLXVTQEE-FJFSNTMWSA-O