Molecule ID: 15938962

IUPAC Name: [2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

Description: The molecule is an adenosine 5'-phosphate obtained by formal condensation of the hydroxy group of thiamine with the triphosphate group of ATP. It derives from an ATP and a thiamine(1+). It is a conjugate acid of an adenosine thiamine triphosphate(2-).

SMILES: Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2C)c(=N)[nH]1

SELFIES: [C][C][=N][C][=C][Branch2][=Branch1][#Branch1][C][N+1][=C][S][C][Branch2][Branch1][#Branch2][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][=C][Ring2][Ring2][=Branch1][C][C][=Branch1][C][=N][NH1][Ring2][Ring2][#C]

InChI: InChI=1S/C22H30N9O13P3S/c1-11-15(48-10-30(11)6-13-5-25-12(2)29-19(13)23)3-4-40-45(34,35)43-47(38,39)44-46(36,37)41-7-14-17(32)18(33)22(42-14)31-9-28-16-20(24)26-8-27-21(16)31/h5,8-10,14,17-18,22,32-33H,3-4,6-7H2,1-2H3,(H6-,23,24,25,26,27,29,34,35,36,37,38,39)/p+1/t14-,17-,18-,22-/m1/s1

Molecular Properties:
- Polar Surface Area: 352.0 Ų
- LogP: -3.7