52196-22-2
KETOTREXATE
Name
KETOTREXATE
Formula
C21 H27 N7 O6
MolWeight
473.487
1Identification
【Name】
KETOTREXATE
【CAS】
【MDL】
MFCD00866508
【English Synonyms】
【Formula】
C21 H27 N7 O6
【MolWeight】
473.487
【Inchi】
InChI=1S/C21H27N7O6/c1-28-13(10-24-17-16(28)19(32)27-21(22)26-17)8-9-23-12-4-2-11(3-5-12)18(31)25-14(20(33)34)6-7-15(29)30/h2-5,13-14,23H,6-10H2,1H3,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)/t13?,14-/m0/s1
【InChIKey】
InChIKey=KCPBTDJBDDCNQE-KZUDCZAMSA-N
【SMILES】
CN1c2c([nH]c(nc2=O)N)NCC1CCNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:7
H bond acceptor:13
XLogP3:-2.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
KETOTREXATE.cml
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