Structural Complex
Chemical ID: A1JIP
IUPAC Name: (2~{S})-~{N}-ethyl-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-~{N}-methyl-2-(4-oxidanyloxan-4-yl)ethanamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(-c2cn([C@H]3CCO[C@@H](SCC4CCOCC4)C3)nn2)cc1
InChI: InChI=1S/C19H25N3O2S/c1-2-4-16(5-3-1)18-13-22(21-20-18)17-8-11-24-19(12-17)25-14-15-6-9-23-10-7-15/h1-5,13,15,17,19H,6-12,14H2/t17-,19-/m0/s1
InChI Key: UGQWHXNOASBLBV-HKUYNNGSSA-N
Physiochemical Descriptor:
Formula: C24 H31 F3 N4 O7 S
Molecular weight: 576.586
Hydrogen Bond Acceptor: 11
Hydrogen Bond Donor: 4
Rotatable Bonds: 14
Heavy Atoms: 39
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{S})-~{N}-ethyl-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-~{N}-methyl-2-(4-oxidanyloxan-4-yl)ethanamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C24H31F3N4O7S/c1-3-30(2)22(35)21(24(36)4-6-37-7-5-24)39-23-20(34)18(19(33)16(11-32)38-23)31-10-15(28-29-31)12-8-13(25)17(27)14(26)9-12/h8-10,16,18-21,23,32-34,36H,3-7,11H2,1-2H3/t16-,18+,19+,20-,21-,23+/m1/s1
InChIKey InChI 1.06 SUPKORZPHWIYLQ-YEJDNYEISA-N
SMILES_CANONICAL CACTVS 3.385 CCN(C)C(=O)[C@@H](S[C@@H]1O[C@H](CO)[C@H](O)[C@@H]([C@H]1O)n2cc(nn2)c3cc(F)c(F)c(F)c3)C4(O)CCOCC4
SMILES CACTVS 3.385 CCN(C)C(=O)[CH](S[CH]1O[CH](CO)[CH](O)[CH]([CH]1O)n2cc(nn2)c3cc(F)c(F)c(F)c3)C4(O)CCOCC4
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CCN(C)C(=O)[C@H](C1(CCOCC1)O)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O
SMILES OpenEye OEToolkits 2.0.7 CCN(C)C(=O)C(C1(CCOCC1)O)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O
Chemical Database Mapping
Database Reference ID
PubChem 156068933
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