Molecule ID: 3037867

IUPAC Name: 2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylamino]acetic acid

Description: The molecule is a thiouridine that is 2-thiouridine bearing an additional carboxymethylaminomethyl substituent at position 5 on the thiouracil ring. It has a role as a Mycoplasma genitalium metabolite. It is a thiouridine and a glycine derivative.

SMILES: O=C(O)CNCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)nc1O

SELFIES: [O][=C][Branch1][C][O][C][N][C][C][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=Branch1][C][=S][N][=C][Ring1][S][O]

InChI: InChI=1S/C12H17N3O7S/c16-4-6-8(19)9(20)11(22-6)15-3-5(1-13-2-7(17)18)10(21)14-12(15)23/h3,6,8-9,11,13,16,19-20H,1-2,4H2,(H,17,18)(H,14,21,23)/t6-,8-,9-,11-/m1/s1

Molecular Properties:
- Polar Surface Area: 184.0 Ų
- LogP: -4.5