Molecule ID: 644357

IUPAC Name: [[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3'-dioxidoazaniumylidene-1',5'-dinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

Description: The molecule is an organophosphate oxoanion arising from deprotonation of the triphosphate OH groups of TNP-ATP. It derives from an ATP(4-). It is a conjugate base of a TNP-ATP.

SMILES: [NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H]2OC3(O[C@H]21)C([N+](=O)[O-])=CC(=[N+]([O-])O)C=C3[N+](=O)[O-]

SELFIES: [NH1-1][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][O][C][Branch1][Branch2][O][C@H1][Ring1][Branch1][Ring2][Ring1][=Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=Branch1][=Branch1][=N+1][Branch1][C][O-1][O][C][=C][Ring1][=C][N+1][=Branch1][C][=O][O-1]

InChI: InChI=1S/C16H16N8O19P3/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7,11-12,15H,3H2,(H6-,17,18,19,25,26,31,32,33,34,35,36,37)/q-1/p-4/t7-,11-,12-,15-/m1/s1

Molecular Properties:
- Polar Surface Area: 406.0 Ų
- LogP: -6.6