Structural Complex
Chemical ID: NWX
IUPAC Name: [[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ncc2ccc(C3CCCO3)n2n1
InChI: InChI=1S/C10H11N3O/c1-2-10(14-5-1)9-4-3-8-6-11-7-12-13(8)9/h3-4,6-7,10H,1-2,5H2/t10-/m1/s1
InChI Key: YFJDKFOJCAWFQV-SNVBAGLBSA-N
Physiochemical Descriptor:
Formula: C12 H16 N5 O13 P3
Molecular weight: 531.202
Hydrogen Bond Acceptor: 18
Hydrogen Bond Donor: 7
Rotatable Bonds: 15
Heavy Atoms: 33
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 [[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C12H16N5O13P3/c13-4-12(8-2-1-6-11(14)15-5-16-17(6)8)10(19)9(18)7(28-12)3-27-32(23,24)30-33(25,26)29-31(20,21)22/h1-2,5,7,9-10,18-19H,3H2,(H,23,24)(H,25,26)(H2,14,15,16)(H2,20,21,22)/t7-,9-,10-,12+/m1/s1
InChIKey InChI 1.03 DFVPCNAMNAPBCX-LTGWCKQJSA-N
SMILES_CANONICAL CACTVS 3.385 Nc1ncnn2c1ccc2[C@@]3(O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)C#N
SMILES CACTVS 3.385 Nc1ncnn2c1ccc2[C]3(O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)C#N
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc(n2c1c(ncn2)N)[C@]3([C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)C#N
SMILES OpenEye OEToolkits 2.0.7 c1cc(n2c1c(ncn2)N)C3(C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)C#N
Chemical Database Mapping
Database Reference ID
PubChem 56832906
ChEBI 150869
ZINC ZINC000084588056
SureChEMBL SCHEMBL10120881
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