NCS
中国新化学物质查询
伊索茶碱((1S)-2-oxobornane-10-sulphonic acid, compound with 7-[2-(diethylamino)ethyl]-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione (1:1))
CAS号: 19326-29-5
IUPAC名称: 7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
分子式: C23H37N5O6S
分子量: 511.63500
InChI: InChI=1S/C13H21N5O2.C10H16O4S/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h9H,5-8H2,1-4H3;7H,3-6H2,1-2H3,(H,12,13,14)/t;7-,10-/m.1/s1
InChIKey: KVZYKZBYZVKXNI-STOWLHSFSA-N
SMILES: CCN(CC)CCN1C=NC2=C1C(=O)N(C(=O)N2C)C.CC1([C@@H]2CC[C@]1(C(=O)C2)CS(=O)(=O)O)C
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