Molecule ID: 66577129

IUPAC Name: (4S)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-4-[(1R)-1-hydroxyethyl]-4H-1,3-oxazol-5-one

Description: The molecule is an oxazolidinone that is the N(6)-(4S)-4-[(1R)-1-hydroxyethyl]-5-oxo-1,3-oxazolidin-2-ylidene derivative of adenosine. Obtained by cyclocondensation of N(6)-threonylcarbamoyladenosine. It is a member of adenosines, an oxazolidinone, a gamma-lactone and a L-threonine derivative.

SMILES: C[C@@H](O)[C@@H]1N=C(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)OC1=O

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

InChI: InChI=1S/C15H18N6O7/c1-5(23)7-14(26)28-15(19-7)20-11-8-12(17-3-16-11)21(4-18-8)13-10(25)9(24)6(2-22)27-13/h3-7,9-10,13,22-25H,2H2,1H3,(H,16,17,19,20)/t5-,6-,7+,9-,10-,13-/m1/s1

Molecular Properties:
- Polar Surface Area: 184.0 Ų
- LogP: -0.8