Molecule ID: 129626639

IUPAC Name: [(2R,3S,4R,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-4,5-dihydroxyoxan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

Description: The molecule is a aminoglycoside phosphate obtained by formal condensation of the phosphate group of AMP with the 4'-hydroxy group of kanamycin A. It derives from a kanamycin A and an adenosine 5'-monophosphate.

SMILES: NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

SELFIES: [N][C][C@H1][O][C@H1][Branch2][Ring2][=Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][N][C][C@@H1][Ring2][Ring1][Ring2][N][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O]

InChI: InChI=1S/C28H48N9O17P/c29-2-9-23(54-55(46,47)48-4-11-15(40)18(43)26(49-11)37-6-36-13-24(33)34-5-35-25(13)37)17(42)19(44)28(50-9)53-22-8(31)1-7(30)21(20(22)45)52-27-16(41)12(32)14(39)10(3-38)51-27/h5-12,14-23,26-28,38-45H,1-4,29-32H2,(H,46,47)(H2,33,34,35)/t7-,8+,9-,10-,11-,12+,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,26-,27-,28-/m1/s1

Molecular Properties:
- Polar Surface Area: 437.0 Ų
- LogP: -12.3