Molecule ID: 50986210

IUPAC Name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate

Description: The molecule is a nucleotide conjugate consisting of CDP joined at the 1L-position of myo-inositol via a diphosphate linkage. It derives from a CDP and a myo-inositol. It is a conjugate acid of a CDP-1L-myo-inositol(2-).

SMILES: N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC3[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(O)n1

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

InChI: InChI=1S/C15H25N3O16P2/c16-5-1-2-18(15(26)17-5)14-12(25)6(19)4(32-14)3-31-35(27,28)34-36(29,30)33-13-10(23)8(21)7(20)9(22)11(13)24/h1-2,4,6-14,19-25H,3H2,(H,27,28)(H,29,30)(H2,16,17,26)/t4-,6-,7?,8-,9+,10+,11+,12-,13?,14-/m1/s1

Molecular Properties:
- Polar Surface Area: 312.0 Ų
- LogP: -7.2