Molecule ID: 71581015

IUPAC Name: methyl (2S)-4-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4,6-dimethyl-9-oxoimidazo[1,2-a]purin-7-yl]-3-hydroxy-2-(methoxycarbonylamino)butanoate

Description: The molecule is a ribonucleotide that is the 5'-monophosphate derivative of beta-hydroxywybutosine. It is a ribonucleotide, a methyl ester and a carbamate ester. It derives from a guanosine 5'-monophosphate and a wybutosine 5'-monophosphate.

SMILES: COC(=O)[C@@H](N=C(O)OC)C(O)Cc1c(C)nc2n(C)c3c(ncn3[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)n12

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

InChI: InChI=1S/C21H29N6O13P/c1-8-9(5-10(28)12(19(32)37-3)24-21(33)38-4)27-17(31)13-16(25(2)20(27)23-8)26(7-22-13)18-15(30)14(29)11(40-18)6-39-41(34,35)36/h7,10-12,14-15,18,28-30H,5-6H2,1-4H3,(H,24,33)(H2,34,35,36)/t10?,11-,12+,14-,15-,18-/m1/s1

Molecular Properties:
- Polar Surface Area: 257.0 Ų
- LogP: -3.1