Molecule ID: 56955911

IUPAC Name: methyl (2S)-4-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,6-dimethyl-9-oxoimidazo[1,2-a]purin-7-yl]-3-hydroperoxy-2-(methoxycarbonylamino)butanoate

Description: The molecule is a nucleoside analogue obtained by formal hydroperoxidation at the beta-position on the side chain of wybutosine. It is a nucleoside analogue, a hydroperoxide, a methyl ester and a carbamate ester. It derives from a guanosine.

SMILES: COC(=O)[C@@H](N=C(O)OC)C(Cc1c(C)nc2n(C)c3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)n12)OO

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

InChI: InChI=1S/C21H28N6O11/c1-8-9(5-10(38-34)12(19(32)35-3)24-21(33)36-4)27-17(31)13-16(25(2)20(27)23-8)26(7-22-13)18-15(30)14(29)11(6-28)37-18/h7,10-12,14-15,18,28-30,34H,5-6H2,1-4H3,(H,24,33)/t10?,11-,12+,14-,15-,18-/m1/s1

Molecular Properties:
- Polar Surface Area: 220.0 Ų
- LogP: -1.4