Structural Complex
Chemical ID: A1JF9
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]oxy-ethyl-phosphinic acid
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: C14 H19 N5 O9 P2
Molecular weight: 463.276
Hydrogen Bond Acceptor: 14
Hydrogen Bond Donor: 5
Rotatable Bonds: 13
Heavy Atoms: 30
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]oxy-ethyl-phosphinic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C14H19N5O9P2/c1-2-29(22,23)28-30(24,25)26-5-9-11(20)12(21)14(6-15,27-9)10-4-3-8-13(16)17-7-18-19(8)10/h3-4,7,9,11-12,20-21H,2,5H2,1H3,(H,22,23)(H,24,25)(H2,16,17,18)/t9-,11-,12-,14+/m1/s1
InChIKey InChI 1.06 RPMCXDPZZYWVEM-LHMODEAPSA-N
SMILES_CANONICAL CACTVS 3.385 CC[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@](C#N)([C@H](O)[C@@H]1O)c2ccc3n2ncnc3N
SMILES CACTVS 3.385 CC[P](O)(=O)O[P](O)(=O)OC[CH]1O[C](C#N)([CH](O)[CH]1O)c2ccc3n2ncnc3N
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CCP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@](O1)(C#N)c2ccc3n2ncnc3N)O)O
SMILES OpenEye OEToolkits 2.0.7 CCP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)(C#N)c2ccc3n2ncnc3N)O)O
Feedback Form
Name
Email
Institute
Feedback