tetrasodium (1R,2R,3R,4R,5S,6S)-3-[3-azanylpropoxy(oxidanyl)phosphoryl]oxy-5,6-diphosphonooxy-cyclohexane-1,2,4-triolate

Systemtic Name: tetrasodium (1R,2R,3R,4R,5S,6S)-3-[3-azanylpropoxy(oxidanyl)phosphoryl]oxy-5,6-diphosphonooxy-cyclohexane-1,2,4-triolate Openeye Name: tetrasodium (1R,2R,3R,4R,5S,6S)-3-[3-aminopropoxy(hydroxy)phosphoryl]oxy-5,6-diphosphonooxy-cyclohexane-1,2,4-triolate CAS Name: tetrasodium (1R,2R,3R,4R,5S,6S)-3-[3-aminopropoxy(hydroxy)phosphoryl]oxy-5,6-diphosphonooxycyclohexane-1,2,4-triolate IUPAC Name: tetrasodium (1R,2R,3R,4R,5S,6S)-3-[3-aminopropoxy(hydroxy)phosphoryl]oxy-5,6-diphosphonooxycyclohexane-1,2,4-triolate Traditional Name: tetrasodium (1R,2R,3R,4R,5S,6S)-3-[3-aminopropoxy(hydroxy)phosphoryl]oxy-5,6-diphosphonooxy-cyclohexane-1,2,4-triolate Formula: C36H76N4Na4O60P12-8 MolecularWeight: 1988.623652

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Descriptors Computed from Structure

Canonical SMILES:

C(CN)COP(=O)(O)OC1C(C(C(C(C1[O-])OP(=O)(O)O)OP(=O)(O)O)[O-])[O-].C(CN)COP(=O)(O)OC1C(C(C(C(C1[O-])OP(=O)(O)O)OP(=O)(O)O)[O-])[O-].C(CN)COP(=O)(O)OC1C(C(C(C(C1[O-])OP(=O)(O)O)OP(=O)(O)O)[O-])[O-].C(CN)COP(=O)(O)OC1C(C(C(C(C1[O-])OP(=O)(O)O)OP(=O)(O)O)[O-])[O-].[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

C(CN)COP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1[O-])OP(=O)(O)O)OP(=O)(O)O)[O-])[O-].C(CN)COP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1[O-])OP(=O)(O)O)OP(=O)(O)O)[O-])[O-].C(CN)COP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1[O-])OP(=O)(O)O)OP(=O)(O)O)[O-])[O-].C(CN)COP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1[O-])OP(=O)(O)O)OP(=O)(O)O)[O-])[O-].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/4C9H19NO15P3.4Na/c4*10-2-1-3-22-28(20,21)25-7-4(11)5(12)8(23-26(14,15)16)9(6(7)13)24-27(17,18)19;;;;/h4*4-9H,1-3,10H2,(H,20,21)(H2,14,15,16)(H2,17,18,19);;;;/q4*-3;4*+1/t4*4-,5-,6-,7-,8+,9+;;;;/m1111..../s1