Molecule ID: 118987332

IUPAC Name: [(2R,3S,5R)-3-hydroxy-5-[12-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-7,8-dimethyl-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecan-3-yl]oxolan-2-yl]methyl dihydrogen phosphate

Description: The molecule is a cyclobutadipyrimidine bis(deoxyribonucleotide) obtained by formal cyclodimerisation of thymidine 5'-monophosphate. It has a role as a Mycoplasma genitalium metabolite.

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

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

InChI: InChI=1S/C20H30N4O16P2/c1-19-13(23(17(29)21-15(19)27)11-3-7(25)9(39-11)5-37-41(31,32)33)14-20(19,2)16(28)22-18(30)24(14)12-4-8(26)10(40-12)6-38-42(34,35)36/h7-14,25-26H,3-6H2,1-2H3,(H,21,27,29)(H,22,28,30)(H2,31,32,33)(H2,34,35,36)/t7-,8-,9+,10+,11+,12+,13?,14?,19?,20?/m0/s1

Molecular Properties:
- Polar Surface Area: 291.0 Ų
- LogP: -5.8