Molecule ID: 135440063

IUPAC Name: 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one

Description: The molecule is a cyclic purine dinucleotide that is the 3',5'-cyclic dimer of MP. It has a role as an immunomodulator and a signalling molecule. It is a guanyl ribonucleotide and a cyclic purine dinucleotide. It is a conjugate acid of a c-di-GMP(2-).

SMILES: N=c1nc(O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]5[C@@H](O)[C@H](n6cnc7c(O)nc(=N)[nH]c76)O[C@@H]5COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1

SELFIES: [N][=C][N][=C][Branch1][C][O][C][N][=C][N][Branch2][Branch1][P][C@@H1][O][C@@H1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][O][C@@H1][Ring1][P][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring2][Ring1][#C][C@H1][Ring2][Ring2][C][O][C][=Ring2][Ring2][Branch2][NH1][Ring2][Ring2][=N]

InChI: InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1

Molecular Properties:
- Polar Surface Area: 341.0 Ų
- LogP: -6.8