[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl (2R,3S,4S,5R,6R)-2-[(1S,2S)-2-chloro-1-({[(2S,4S)-4-ethyl-2-piperidinyl]carbonyl}amino)propyl]-3,5-dihydroxy-6-(methyl sulfanyl)tetrahydro-2H-pyran-4-yl hydrogen phosphate
[CAS# 85643-04-5]

Identification

• Name: [(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl (2R,3S,4S,5R,6R)-2-[(1S,2S)-2-chloro-1-({[(2S,4S)-4-ethyl-2-piperidinyl]carbonyl}amino)propyl]-3,5-dihydroxy-6-(methyl sulfanyl)tetrahydro-2H-pyran-4-yl hydrogen phosphate
• Synonyms: 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-α-D-galacto-octapyranoside; Pirlimycin adenylate; U-63,440
• Molecular Formula: C₂₇H₄₃ClN₇O₁₁PS
• Molecular Weight: 740.16
• CAS Registry Number: 85643-04-5
• SMILES: Cl[C@@H](C)[C@@H](NC(=O)[C@H]1NCC[C@H](CC)C1)[C@H]5O[C@H](SC)[C@H](O)[C@@H](OP(=O)(OC[C@H]4O[C@@H](n2c3ncnc(N)c3nc2)[C@H](O)[C@@H]4O)O)[C@H]5O
• InChI: 1S/C27H43ClN7O11PS/c1-4-12-5-6-30-13(7-12)25(40)34-15(11(2)28)21-19(38)22(20(39)27(45-21)48-3)46-47(41,42)43-8-14-17(36)18(37)26(44-14)35-10-33-16-23(29)31-9-32-24(16)35/h9-15,17-22,26-27,30,36-39H,4-8H2,1-3H3,(H,34,40)(H,41,42)(H2,29,31,32)/t11-,12-,13-,14+,15+,17+,18+,19-,20+,21+,22-,26+,27+/m0/s1
• InChIKey: MEWDZVCNNBUSDP-QSSAZXSKSA-N

Properties

• Density: 1.836g/cm³ (Cal.)