basic_info |
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| Product_Name： | PEMETREXED DISODIUM HYDRATE |
| CAS： | 357166-30-4 |
| EnglishSynonyms： | PEMETREXED DISODIUM HYDRATE ; PEMETREXED DISODIUM 2.5H2O ; PEMETREXED DISODIUM 2.5 HYDRATE ; PEMETREXED (DISODIUM HEMIPENTA HYDRATE) ; PEMETREXED DISODIUM HEMIPENTA HYDRATE ; N-[4-[2-(2-AMINO-4,7-DIHYDRO-4-OXO-1H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)ETHYL]BENZOYL]-L-GLUTAMIC ACID DISODIUM SALT HYDRATE |
| pro_mdlNumber： | MFCD13194950 |
| pro_acceptors： | 11 |
| pro_donors： | 4 |
| pro_smile： | c1cc(ccc1CCc2c[nH]c3c2c(=O)nc([nH]3)N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].c1cc(ccc1CCc2c[nH]c3c2c(=O)nc([nH]3)N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].O.O.O.O.O.[Na+].[Na+].[Na+].[Na+] |
| InChi： | InChI=1S/2C20H21N5O6.4Na.5H2O/c2*21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27;;;;;;;;;/h2*1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);;;;;5*1H2/q;;4*+1;;;;;/p-4/t2*13-;;;;;;;;;/m00........./s1 |
| InChiKey： | InChIKey=ZCTCZKWJFTYNMZ-WKUCUCPSSA-J |
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