Pirlimycin adenylate

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4S,5R,6R)-2-[(1S,2S)-2-chloro-1-[[(2S,4S)-4-ethylpiperidine-2-carbonyl]amino]propyl]-3,5-dihydroxy-6-methylsulfanyloxan-4-yl] hydrogen phosphate

Also Known As: Pirlimycin adenylate|U-63,440|U 63440|[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4S,5R,6R)-2-[(1S,2S)-2-chloro-1-[[(2S,4S)-4-ethylpiperidine-2-carbonyl]amino]propyl]-3,5-dihydroxy-6-methylsulfanyloxan-4-yl] hydrogen phosphate|5'-Adenylic acid, 3-ester with (2S-trans)-methyl 7-chloro-6,7,8-trideoxy-6-(((4-ethyl-2-piperidinyl)carbonyl)amino)-1-thio-L-threo-alpha-D-galacto-octapyranoside|[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S,5R,6R)-2-{(1S,2S)-2-chloro-1-[(2S,4S)-4-ethylpiperidine-2-carboxamido]propyl}-3,5-dihydroxy-6-(methylsulfanyl)oxan-4-yl hydrogen phosphate

Molecular Formula	C27H43ClN7O11PS
Molecular Weight	739.21674 g/mol
LogP	-0.7701
Topological Polar Surface Area	265.89 Ų
Hydrogen Bond Donors	8
Hydrogen Bond Acceptors	16
Rotatable Bonds	12
Exact Mass	739.21674
Monoisotopic Mass	739.21674
Heavy Atoms	48
Complexity	1463.8865

Chemical Identifiers

CAS Number	85643-04-5
SMILES	CC[C@H]1CCN[C@@H](C1)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)[C@H](C)Cl