Xalacom
(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
Molecular Identity
Xalacom
(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
PubChem CID: 9831939
2D Structure
Properties
C39H64N4O8S
Molecular Formula
749.00
Molecular Weight
g/mol
748.4445
Exact Mass
Da
195
TPSA
May have limited oral absorption
5
H-Bond Donors
13
H-Bond Acceptors
836
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)OC(=O)CCCC=CCC1C(CC(C1CCC(CCC2=CC=CC=C2)O)O)O.CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)OIsomeric SMILES
SMILES: CC(C)OC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1CC[C@H](CCC2=CC=CC=C2)O)O)O.CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)OSynonyms(5)
XalacomLatanoprost-timolol852336-82-4SCHEMBL16320929(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
Data from PubChem (NCBI)
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