Structural Complex
Chemical ID: QMK
IUPAC Name: ~{N}-[2-[1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[[tris(oxidanyl)-$l^{5}-phosphanyl]oxymethyl]oxolan-2-yl]-1,2,3-triazol-4-yl]ethyl]ethanamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1cn([C@H]2CCCO2)nn1
InChI: InChI=1S/C6H9N3O/c1-2-6(10-5-1)9-4-3-7-8-9/h3-4,6H,1-2,5H2/t6-/m1/s1
InChI Key: AVBMSXSPXFPVGF-ZCFIWIBFSA-N
Physiochemical Descriptor:
Formula: C11 H19 N4 O8 P
Molecular weight: 366.264
Hydrogen Bond Acceptor: 11
Hydrogen Bond Donor: 5
Rotatable Bonds: 12
Heavy Atoms: 24
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 [(2~{R},3~{S},4~{R},5~{R})-5-[4-(2-acetamidoethyl)-1,2,3-triazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C11H19N4O8P/c1-6(16)12-3-2-7-4-15(14-13-7)11-10(18)9(17)8(23-11)5-22-24(19,20)21/h4,8-11,17-18H,2-3,5H2,1H3,(H,12,16)(H2,19,20,21)/t8-,9-,10-,11-/m1/s1
InChIKey InChI 1.03 KBIJUYSCKWPFAX-GWOFURMSSA-N
SMILES_CANONICAL CACTVS 3.385 CC(=O)NCCc1cn(nn1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
SMILES CACTVS 3.385 CC(=O)NCCc1cn(nn1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC(=O)NCCc1cn(nn1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
SMILES OpenEye OEToolkits 2.0.7 CC(=O)NCCc1cn(nn1)C2C(C(C(O2)COP(=O)(O)O)O)O
Chemical Database Mapping
Database Reference ID
PubChem 155884482
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