basic_info |
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Product_Name: | DIQUAFOSOL TETRASODIUM |
CAS: | 211427-08-6 |
EnglishSynonyms: | DIQUAFOSOL TETRASODIUM |
pro_mdlNumber: | MFCD18071356 |
pro_acceptors: | 27 |
pro_donors: | 6 |
pro_smile: | c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4ccc(=O)[nH]c4=O)O)O)O)O.[Na+].[Na+].[Na+].[Na+] |
InChi: | InChI=1S/C18H26N4O23P4.4Na/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30;;;;/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30);;;;/q;4*+1/p-4/t7-,8-,11-,12-,13-,14-,15-,16-;;;;/m1..../s1 |
InChiKey: | InChIKey=OWTGMPPCCUSXIP-FNXFGIETSA-J |
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