Molecule ID: 135921687

IUPAC Name: [[(1R,10S,11R,12R,14R)-5-amino-11,14-dihydroxy-7-oxo-13-oxa-2,4,6,9-tetrazatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4-dien-12-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

Description: The molecule is a cyclic purine nucleotide obtained by formation of a bond between positions 3' and 8 of guanosine 5'-triphosphate. It is a conjugate acid of an (8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate(4-).

SMILES: N=c1nc(O)c2c([nH]1)N1[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@](O)([C@H]3O)[C@H]1N2

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

InChI: InChI=1S/C10H16N5O14P3/c11-9-13-5-3(6(17)14-9)12-8-10(18)2(27-7(4(10)16)15(5)8)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2,4,7-8,12,16,18H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/t2-,4+,7-,8+,10+/m1/s1

Molecular Properties:
- Polar Surface Area: 292.0 Ų
- LogP: -6.6