Molecule ID: 134716620

IUPAC Name: (2S)-5-[[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]amino]-2-azaniumyl-5-oxopentanoate

Description: The molecule is major microspecies at pH 7.3 It is an organophosphate oxoanion, an organic phosphoramidate anion and an alpha-amino-acid anion. It derives from a CDP(3-) and a L-glutamine zwitterion.

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

SELFIES: [N][=C][C][=C][N][Branch2][Ring2][P][C@@H1][O][C@H1][Branch2][Ring2][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][N][=C][Branch1][C][O-1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch2][O][C][Branch1][C][O][=N][Ring2][Ring1][P]

InChI: InChI=1S/C14H23N5O13P2/c15-6(13(23)24)1-2-9(20)18-33(26,27)32-34(28,29)30-5-7-10(21)11(22)12(31-7)19-4-3-8(16)17-14(19)25/h3-4,6-7,10-12,21-22H,1-2,5,15H2,(H,23,24)(H,28,29)(H2,16,17,25)(H2,18,20,26,27)/p-2/t6-,7+,10+,11+,12+/m0/s1

Molecular Properties:
- Polar Surface Area: 304.0 Ų
- LogP: -7.3