58909-56-1
7-AMINO-3-[(2,5-DIHYDRO-6-HYDROXY-2-METHYL-5-OXO-1,2,4-TRIAZIN-3-YL)THIOMETHYL]CEPHALOSPORANIC ACID
Name7-AMINO-3-[(2,5-DIHYDRO-6-HYDROXY-2-METHYL-5-OXO-1,2,4-TRIAZIN-3-YL)THIOMETHYL]CEPHALOSPORANIC ACID
1Identification
【Name】
7-AMINO-3-[(2,5-DIHYDRO-6-HYDROXY-2-METHYL-5-OXO-1,2,4-TRIAZIN-3-YL)THIOMETHYL]CEPHALOSPORANIC ACID
【CAS】
【MDL】
MFCD06658280
【English Synonyms】
【Formula】
C12 H13 N5 O5 S2
【MolWeight】
371.397
【Inchi】
InChI=1S/C12H13N5O5S2/c1-16-12(14-7(18)8(19)15-16)24-3-4-2-23-10-5(13)9(20)17(10)6(4)11(21)22/h5,10H,2-3,13H2,1H3,(H,15,19)(H,21,22)/t5-,10-/m1/s1
【InChIKey】
InChIKey=YTUNICCSPPTMJY-GPXNAGAYSA-N
【SMILES】
Cn1c(nc(=O)c(n1)O)SCC2=C(N3[C@@H]([C@@H](C3=O)N)SC2)C(=O)O
【MOL File】
7-AMINO-3-[(2,5-DIHY….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:3
H bond acceptor:10
XLogP3:-2.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
7-AMINO-3-[(2,5-DIHYDRO-6-HYDROXY-2-METHYL-5-OXO-1,2,4-TRIAZIN-3-YL)THIOMETHYL]CEPHALOSPORANIC ACID.cml