Molecule ID: 71768121

IUPAC Name: [(2R,3R,4S,5R,13R,14R,15R,16R)-24-amino-3,4,14-trihydroxy-8,10-dioxido-8,10-dioxo-7,9,11,25,26-pentaoxa-17,19,22-triaza-1-azonia-8lambda5,10lambda5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraen-15-yl] phosphate

Description: The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of 2'-phospho-cyclic ADP-ribose. It derives from a cyclic ADP-ribose(2-). It is a conjugate base of a 2'-phospho-cyclic ADP-ribose.

SMILES: Nc1c2ncn3c2nc[n+]1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H]3[C@H](OP(=O)([O-])[O-])[C@@H]2O)[C@@H](O)[C@H]1O

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

InChI: InChI=1S/C15H22N5O16P3/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(33-14)1-31-38(27,28)36-39(29,30)32-2-6-9(22)11(35-37(24,25)26)15(34-6)20(13)3-17-7/h3-6,8-11,14-16,21-23H,1-2H2,(H4,24,25,26,27,28,29,30)/p-3/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1

Molecular Properties:
- Polar Surface Area: 320.0 Ų
- LogP: -7.1