Molecule ID: 102512473

IUPAC Name: 3,12-bis[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dimethyl-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-4,6,9,11-tetrone

Description: The molecule is a nucleoside analogue obtained by formal cyclodimerisation of thymidine. It has a role as a Mycoplasma genitalium metabolite. It is a cyclobutadipyrimidine and a nucleoside analogue.

SMILES: CC12C(O)=NC(=O)N([C@H]3C[C@H](O)[C@@H](CO)O3)C1C1N([C@H]3C[C@H](O)[C@@H](CO)O3)C(=O)N=C(O)C12C

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

InChI: InChI=1S/C20H28N4O10/c1-19-13(23(17(31)21-15(19)29)11-3-7(27)9(5-25)33-11)14-20(19,2)16(30)22-18(32)24(14)12-4-8(28)10(6-26)34-12/h7-14,25-28H,3-6H2,1-2H3,(H,21,29,31)(H,22,30,32)/t7-,8-,9+,10+,11+,12+,13?,14?,19?,20?/m0/s1

Molecular Properties:
- Polar Surface Area: 198.0 Ų
- LogP: -2.5