Molecule ID: 90472083

IUPAC Name: (5-bromo-4-chloro-1H-indol-3-yl) [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate

Description: The molecule is a pyrimidine 2'-deoxyribonucleoside 3'-monophosphate that is the mono-(5-bromo-4-chloro-indol-3-yl) ester of thymidine 3'-phosphate. It has a role as a chromogenic compound. It is a bromoindole, a chloroindole and a pyrimidine 2'-deoxyribonucleoside 3'-monophosphate. It derives from a thymidine 3'-monophosphate.

SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(O)Oc3c[nH]c4ccc(Br)c(Cl)c34)[C@@H](CO)O2)c(=O)nc1O

SELFIES: [C][C][=C][N][Branch2][Ring2][N][C@H1][C][C@H1][Branch2][Ring1][=N][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][NH1][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][O][Ring1][Branch2][C@@H1][Branch1][Ring1][C][O][O][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][=C][Ring2][Ring1][=C][O]

InChI: InChI=1S/C18H18BrClN3O8P/c1-8-6-23(18(26)22-17(8)25)14-4-11(13(7-24)29-14)30-32(27,28)31-12-5-21-10-3-2-9(19)16(20)15(10)12/h2-3,5-6,11,13-14,21,24H,4,7H2,1H3,(H,27,28)(H,22,25,26)/t11-,13+,14+/m0/s1

Molecular Properties:
- Polar Surface Area: 150.0 Ų
- LogP: 1.2