Molecule ID: 7058180

IUPAC Name: [(2S)-1-[[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]azanium

Description: The molecule is puromycin monoprotonated at the amino nitrogen. It is the predominant species at pH 7.3. It is a conjugate acid of a puromycin.

SMILES: COc1ccc(C[C@H]([NH3+])C(O)=N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1

SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][#C][C][C@H1][Branch1][C][NH3+1][C][Branch1][C][O][=N][C@H1][C@@H1][Branch1][C][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][O][C@@H1][Ring2][Ring1][C][C][O][C][=C][Ring2][Ring1][S]

InChI: InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/p+1/t14-,15+,16+,18+,22+/m0/s1

Molecular Properties:
- Polar Surface Area: 163.0 Ų
- LogP: 0.0