922139-40-0 Purity
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Specification
The molecular formula is C6H33N6O15P3.
The synonyms are D-Myo-inositol 2,4,5-trisphosphate, hexaammonium salt; 92216-45-0; azane; [(1S,2R,3R,4R,5R,6S)-2,3,5-trihydroxy-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate; D-myo-Inositol 2,4,5-Trisphosphate, Hexaammonium Salt; (1S,2S,3R,4R,5R,6R)-3,5,6-trihydroxycyclohexane-1,2,4-triyl tris(dihydrogen phosphate), hexaammonia salt.
The molecular weight is 522.28 g/mol.
The IUPAC name is azane;[(1S,2R,3R,4R,5R,6S)-2,3,5-trihydroxy-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate.
The InChI is InChI=1S/C6H15O15P3.6H3N/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12;;;;;;/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18);6*1H3/t1-,2-,3-,4-,5+,6+;;;;;;/m1....../s1.
The InChIKey is LIYOERFOZGUFMQ-WDKQKQHNSA-N.
The canonical SMILES is C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O.N.N.N.N.N.N.
The isomeric SMILES is [C@H]1([C@H]([C@@H]([C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O.N.N.N.N.N.N.
It has 15 hydrogen bond donor count.
It has 21 hydrogen bond acceptor count.