Molecule ID: 135540987

IUPAC Name: 2-amino-5-[[[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino]methyl]-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

Description: The molecule is a nucleoside found in tRNA that has an additional cyclopentenyl ring added via an NH group to the methyl group of 7-methyl-7-deazaguanosine. The cyclopentenyl ring may carry other substituents.

SMILES: N=c1nc(O)c2c(CN[C@H]3C=C[C@H](O)[C@@H]3O)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1

SELFIES: [N][=C][N][=C][Branch1][C][O][C][C][Branch1][=C][C][N][C@H1][C][=C][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch1][O][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=Ring2][Ring1][#Branch1][NH1][Ring2][Ring1][N]

InChI: InChI=1S/C17H23N5O7/c18-17-20-14-10(15(28)21-17)6(3-19-7-1-2-8(24)11(7)25)4-22(14)16-13(27)12(26)9(5-23)29-16/h1-2,4,7-9,11-13,16,19,23-27H,3,5H2,(H3,18,20,21,28)/t7-,8-,9+,11+,12+,13+,16+/m0/s1

Molecular Properties:
- Polar Surface Area: 195.0 Ų
- LogP: -4.1