Molecule ID: 46906044

IUPAC Name: (2S)-2-acetamido-6-[[[(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-morpholin-4-ylphosphoryl]amino]hexanoic acid

Description: The molecule is a phosphorodiamidate ester of N,N-dimethyladenosine in which the NR2 groups on phosphorus are morpholino and N(2)-acetyl-N(5)-L-lysino. It is a phosphorodiamidate ester and a member of adenosines.

SMILES: CC(O)=N[C@@H](CCCCNP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N(C)C)ncnc32)[C@H](O)[C@@H]1O)N1CCOCC1)C(=O)O

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

InChI: InChI=1S/C24H39N8O9P/c1-15(33)29-16(24(36)37)6-4-5-7-28-42(38,31-8-10-39-11-9-31)40-12-17-19(34)20(35)23(41-17)32-14-27-18-21(30(2)3)25-13-26-22(18)32/h13-14,16-17,19-20,23,34-35H,4-12H2,1-3H3,(H,28,38)(H,29,33)(H,36,37)/t16-,17+,19+,20+,23+,42?/m0/s1

Molecular Properties:
- Polar Surface Area: 214.0 Ų
- LogP: -2.1