Molecule ID: 118987309

IUPAC Name: [(2R,3S,5R)-5-[6-amino-12-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-8-methyl-4,9,11-trioxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodec-5-en-3-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

Description: The molecule is a cyclobutadipyrimidine bis(deoxyribonucleotide) obtained by formal cyclodimerisation of 2'-deoxycytidine 5'-monophosphate and 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)C1C1C2C(=N)N=C(O)N1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1

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

InChI: InChI=1S/C19H29N5O15P2/c1-19-12-13(23(17(28)21-15(12)20)10-2-6(25)8(38-10)4-36-40(30,31)32)14(19)24(18(29)22-16(19)27)11-3-7(26)9(39-11)5-37-41(33,34)35/h6-14,25-26H,2-5H2,1H3,(H2,20,21,28)(H,22,27,29)(H2,30,31,32)(H2,33,34,35)/t6-,7-,8+,9+,10+,11+,12?,13?,14?,19?/m0/s1

Molecular Properties:
- Polar Surface Area: 301.0 Ų
- LogP: -6.5