Molecule ID: 46174038

IUPAC Name: [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,6R)-6-methyl-5-oxooxan-2-yl] hydrogen phosphate

Description: The molecule is a pyrimidine nucleotide-sugar having thymine as the nucleobase and 4-dehydro-2,3,6-trideoxy-alpha-D-glucose as the sugar component. It has a role as a bacterial metabolite. It is a conjugate acid of a dTDP-4-dehydro-2,3,6-trideoxy-alpha-D-glucose(2-).

SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]3CCC(=O)[C@@H](C)O3)O2)c(=O)nc1O

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

InChI: InChI=1S/C16H24N2O13P2/c1-8-6-18(16(22)17-15(8)21)13-5-11(20)12(29-13)7-27-32(23,24)31-33(25,26)30-14-4-3-10(19)9(2)28-14/h6,9,11-14,20H,3-5,7H2,1-2H3,(H,23,24)(H,25,26)(H,17,21,22)/t9-,11+,12-,13-,14-/m1/s1

Molecular Properties:
- Polar Surface Area: 208.0 Ų
- LogP: -2.8