Molecule ID: 70678693

IUPAC Name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate

Description: The molecule is an adenosine 5'-phosphate derivative that has the structure of coenzyme A dephosphorylated at C-3' and with a 5''-phospho-D-ribosyl substituent at C-2'. It derives from a coenzyme A. It is a conjugate acid of a 2'-(5''-phosphoribosyl)-3'-dephospho-CoA(4-).

SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)[C@@H]1O)[C@@H](O)C(O)=NCCC(O)=NCCS

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

InChI: InChI=1S/C26H44N7O20P3S/c1-26(2,20(38)23(39)29-4-3-14(34)28-5-6-57)9-49-56(45,46)53-55(43,44)48-8-13-17(36)19(24(50-13)33-11-32-15-21(27)30-10-31-22(15)33)52-25-18(37)16(35)12(51-25)7-47-54(40,41)42/h10-13,16-20,24-25,35-38,57H,3-9H2,1-2H3,(H,28,34)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t12-,13-,16-,17-,18-,19-,20+,24-,25+/m1/s1

Molecular Properties:
- Polar Surface Area: 407.0 Ų
- LogP: -7.3