Molecule ID: 91825654

IUPAC Name: (2R,3R,4S,5R)-2-[6-amino-1-[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

Description: The molecule is an organic cation that is adenosine alkylated at position N1 by a tuberculosinyl group. It has a role as a bacterial metabolite. It derives from an adenosine and a tuberculosinol.

SMILES: C/C(=C\CN1C=[N+]=c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)=C1N)CC[C@@]1(C)[C@@H]2CCCC(C)(C)C2=CC[C@@H]1C

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

InChI: InChI=1S/C30H45N5O4/c1-18(10-13-30(5)19(2)8-9-20-21(30)7-6-12-29(20,3)4)11-14-34-16-33-27-23(26(34)31)32-17-35(27)28-25(38)24(37)22(15-36)39-28/h9,11,16-17,19,21-22,24-25,28,31,36-38H,6-8,10,12-15H2,1-5H3/p+1/b18-11+/t19-,21+,22+,24+,25+,28+,30+/m0/s1

Molecular Properties:
- Polar Surface Area: 131.0 Ų
- LogP: 4.7