Molecule ID: 118987305

IUPAC Name: 6,9-diamino-3,12-bis[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodeca-5,9-diene-4,11-dione

Description: The molecule is a nucleoside analogue obtained by formal cyclodimerisation of 2'-deoxycytidine. It has a role as a Mycoplasma genitalium metabolite. It is a cyclobutadipyrimidine and a nucleoside analogue.

SMILES: N=C1N=C(O)N([C@H]2C[C@H](O)[C@@H](CO)O2)C2C1C1C(=N)N=C(O)N([C@H]3C[C@H](O)[C@@H](CO)O3)C12

SELFIES: [N][=C][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][C][Ring1][#C][C][C][=Branch1][C][=N][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][Ring2][Ring1][C]

InChI: InChI=1S/C18H26N6O8/c19-15-11-12-14(13(11)23(17(29)21-15)9-1-5(27)7(3-25)31-9)24(18(30)22-16(12)20)10-2-6(28)8(4-26)32-10/h5-14,25-28H,1-4H2,(H2,19,21,29)(H2,20,22,30)/t5-,6-,7+,8+,9+,10+,11?,12?,13?,14?/m0/s1

Molecular Properties:
- Polar Surface Area: 217.0 Ų
- LogP: -3.9