Structural Complex
Chemical ID: I35
IUPAC Name: [(2~{R})-2-butanoyloxy-3-[oxidanyl-[(2~{R},3~{R},5~{S},6~{R})-2,4,6-tris(oxidanyl)-3,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] butanoate
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: C1CCCCC1
InChI: InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2
InChI Key: XDTMQSROBMDMFD-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C17 H33 O19 P3
Molecular weight: 634.354
Hydrogen Bond Acceptor: 19
Hydrogen Bond Donor: 8
Rotatable Bonds: 26
Heavy Atoms: 39
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 [(2~{R})-2-butanoyloxy-3-[oxidanyl-[(2~{R},3~{R},5~{S},6~{R})-2,4,6-tris(oxidanyl)-3,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] butanoate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C17H33O19P3/c1-3-5-10(18)31-7-9(33-11(19)6-4-2)8-32-39(29,30)36-17-13(21)15(34-37(23,24)25)12(20)16(14(17)22)35-38(26,27)28/h9,12-17,20-22H,3-8H2,1-2H3,(H,29,30)(H2,23,24,25)(H2,26,27,28)/t9-,12-,13-,14-,15-,16+,17-/m1/s1
InChIKey InChI 1.03 JZVATYABZFUIAK-FBVWBLDGSA-N
SMILES_CANONICAL CACTVS 3.385 CCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCC
SMILES CACTVS 3.385 CCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCC
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCC
SMILES OpenEye OEToolkits 2.0.7 CCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCC
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