3''-Adenylylstreptomycin
Molecular Formula:
C31H51N12O18P
InChI: InChI=1/C31H51N12O18P/c1-8-31(52,5-45)23(28(56-8)59-21-12(42-30(35)36)17(48)11(41-29(33)34)18(49)19(21)50)60-27-13(37-2)22(16(47)9(3-44)58-27)61-62(53,54)55-4-10-15(46)20(51)26(57-10)43-7-40-14-24(32)38-6-39-25(14)43/h5-13,15-23,26-28,37,44,46-52H,3-4H2,1-2H3,(H,53,54)(H2,32,38,39)(H4,33,34,41)(H4,35,36,42)/t8-,9-,10+,11+,12-,13-,15+,16-,17+,18-,19+,20+,21+,22-,23-,26+,27-,28-,31+/m0/s1/f/h53H,32-36H2
InChIKey: InChIKey=XXCKFFAFJMNLBC-VWAOHVQHDN
SMILES: CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)NC)(C=O)O
Names:
C03462
3''-Adenylylstreptomycin
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-[(2S,3S,4S,5S,6S)-2-[(2R,3S,4R,5S)-2-[(1R,2S,3R,4R,5S,6R)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxy-cyclohexyl]oxy-4-formyl-4-hydroxy-5-methyl-oxolan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methylamino-oxan-4-yl]oxy-phosphinic acid
Registries:
PubChem CID 440022
PubChem ID 6282
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