Molecule ID: 118987312

IUPAC Name: [(2R,3S,5R)-5-[6,9-diamino-12-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4,11-dioxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodeca-5,9-dien-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. It has a role as a Mycoplasma genitalium metabolite.

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

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

InChI: InChI=1S/C18H28N6O14P2/c19-15-11-12-14(13(11)23(17(27)21-15)9-1-5(25)7(37-9)3-35-39(29,30)31)24(18(28)22-16(12)20)10-2-6(26)8(38-10)4-36-40(32,33)34/h5-14,25-26H,1-4H2,(H2,19,21,27)(H2,20,22,28)(H2,29,30,31)(H2,32,33,34)/t5-,6-,7+,8+,9+,10+,11?,12?,13?,14?/m0/s1

Molecular Properties:
- Polar Surface Area: 310.0 Ų
- LogP: -7.2