Molecule ID: 49866400

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

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

SMILES: CSc1nc(NC(O)=N[C@H](C(=O)O)[C@@H](C)O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1

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

InChI: InChI=1S/C16H23N6O11PS/c1-5(23)7(14(26)27)18-15(28)19-11-8-12(21-16(20-11)35-2)22(4-17-8)13-10(25)9(24)6(33-13)3-32-34(29,30)31/h4-7,9-10,13,23-25H,3H2,1-2H3,(H,26,27)(H2,29,30,31)(H2,18,19,20,21,28)/t5-,6-,7+,9-,10-,13-/m1/s1

Molecular Properties:
- Polar Surface Area: 284.0 Ų
- LogP: -3.6