Molecule ID: 90659115

IUPAC Name: (2S)-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(carboxylatomethyl)sulfonio]-2-azaniumylbutanoate

Description: The molecule is a sulfonium betaine obtained by deprotonation of the carboxy groups and protonation of the amino group of S-adenosyl-S-carboxymethyl-L-homocysteine. Major microspecies at pH 7.3 It is a L-alpha-amino acid zwitterion and a sulfonium betaine. It is a conjugate base of a S-adenosyl-S-carboxymethyl-L-homocysteine.

SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[S+](CC[C@H](N)C(=O)[O-])CC(=O)O)[C@@H](O)[C@H]1O

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

InChI: InChI=1S/C16H22N6O7S/c17-7(16(27)28)1-2-30(4-9(23)24)3-8-11(25)12(26)15(29-8)22-6-21-10-13(18)19-5-20-14(10)22/h5-8,11-12,15,25-26H,1-4,17H2,(H3-,18,19,20,23,24,27,28)/t7-,8+,11+,12+,15+,30?/m0/s1

Molecular Properties:
- Polar Surface Area: 228.0 Ų
- LogP: -2.6