Molecule ID: 71627203

IUPAC Name: (2S,3R)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-sulfanylidene-1H-purin-6-yl]carbamoylamino]-3-hydroxybutanoic acid

Description: The molecule is a nucleotide-amino acid that is the N(6)-L-threonylcarbamoyl derivative of 2-thioadenine 5'-monophosphate. It is a nucleotide-amino acid, a member of ureas, an aryl thiol and a L-threonine derivative. It derives from an adenosine 5'-monophosphate.

SMILES: C[C@@H](O)[C@H](N=C(O)Nc1nc(S)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O

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

InChI: InChI=1S/C15H21N6O11PS/c1-4(22)6(13(25)26)17-14(27)18-10-7-11(20-15(34)19-10)21(3-16-7)12-9(24)8(23)5(32-12)2-31-33(28,29)30/h3-6,8-9,12,22-24H,2H2,1H3,(H,25,26)(H2,28,29,30)(H3,17,18,19,20,27,34)/t4-,5-,6+,8-,9-,12-/m1/s1

Molecular Properties:
- Polar Surface Area: 287.0 Ų
- LogP: -5.0