Molecule ID: 138388142

IUPAC Name: 1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(4-amino-2-oxopyrimidin-1-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione

Description: The molecule is a cyclic pyrimidine dinucleotide that consists of CMP and UMP units cyclised via 3',5'-linkages, major species at pH 7.3.

SMILES: N=c1ccn([C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5ccc([O-])nc5=O)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2O)c([O-])n1

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

InChI: InChI=1S/C18H23N5O15P2/c19-9-1-3-22(17(27)20-9)15-11(25)13-7(35-15)5-33-40(31,32)38-14-8(6-34-39(29,30)37-13)36-16(12(14)26)23-4-2-10(24)21-18(23)28/h1-4,7-8,11-16,25-26H,5-6H2,(H,29,30)(H,31,32)(H2,19,20,27)(H,21,24,28)/p-2/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1

Molecular Properties:
- Polar Surface Area: 284.0 Ų
- LogP: -6.4