Molecule ID: 86289959

IUPAC Name: [(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-N-[9-[(2R,3R,4S,5R)-5-[[[[(2S,3R)-2,3-dihydroxy-4-methylpentanoyl]amino]-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]phosphonamidic acid

Description: The molecule is a nucleotide conjugate that is produced by Agrobacterium radiobacter strain K-84. A 'Trojan horse' antibiotic used to control crown gall. It has a role as a bacterial metabolite, an EC 6.1.1.4 (leucine--tRNA ligase) inhibitor and an antimicrobial agent. It is a monosaccharide derivative, a phosphoramidate ester and a nucleotide conjugate. It derives from a D-galactose and an adenosine 5'-monophosphate.

SMILES: CC(C)[C@@H](O)[C@H](O)C(O)=NP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NP(=O)(O)OC4O[C@@H]([C@H](O)CO)[C@H](O)[C@H]4O)ncnc32)[C@H](O)[C@@H]1O

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

InChI: InChI=1S/C22H36N6O17P2/c1-7(2)11(31)14(34)20(37)27-46(38,39)42-4-9-12(32)15(35)21(43-9)28-6-25-10-18(23-5-24-19(10)28)26-47(40,41)45-22-16(36)13(33)17(44-22)8(30)3-29/h5-9,11-17,21-22,29-36H,3-4H2,1-2H3,(H2,27,37,38,39)(H2,23,24,26,40,41)/t8-,9-,11-,12-,13-,14+,15-,16-,17+,21-,22?/m1/s1

Molecular Properties:
- Polar Surface Area: 358.0 Ų
- LogP: -6.0