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940002-57-3
SITAGLIPTIN N-SULFATE
Name
SITAGLIPTIN N-SULFATE
Formula
C16 H15 F6 N5 O4 S
MolWeight
487.379
1Identification
【Name】
SITAGLIPTIN N-SULFATE
【CAS】
【MDL】
MFCD11977926
【English Synonyms】
【Formula】
C16 H15 F6 N5 O4 S
【MolWeight】
487.379
【Inchi】
InChI=1S/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31)/t9-/m1/s1
【InChIKey】
InChIKey=AOWQKFDVSZMKPA-SECBINFHSA-N
【SMILES】
c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)NS(=O)(=O)O
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:9
XLogP3:-1.0
Bulk/Fine:FB
3Material Safety Data Sheet(MSDS)
4CML File
SITAGLIPTIN N-SULFATE.cml
Quick Release
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