Molecule ID: 118987306

IUPAC Name: 9-amino-3,12-bis[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodec-9-ene-4,6,11-trione

Description: The molecule is a nucleoside analogue obtained by formal cyclodimerisation of 2'-deoxycytidine and 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)C1C1C2C(=N)N=C(O)N1[C@H]1C[C@H](O)[C@@H](CO)O1

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

InChI: InChI=1S/C19H27N5O9/c1-19-12-13(23(17(30)21-15(12)20)10-2-6(27)8(4-25)32-10)14(19)24(18(31)22-16(19)29)11-3-7(28)9(5-26)33-11/h6-14,25-28H,2-5H2,1H3,(H2,20,21,30)(H,22,29,31)/t6-,7-,8+,9+,10+,11+,12?,13?,14?,19?/m0/s1

Molecular Properties:
- Polar Surface Area: 208.0 Ų
- LogP: -3.2