Structural Complex
Chemical ID: A1C49
IUPAC Name: [[(2~{R},3~{R},4~{R},5~{S})-5-(5-aminocarbonyl-6-azanyl-2-oxidanylidene-1~{H}-pyridin-3-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1[nH]cccc1[C@H]1CCCO1
InChI: InChI=1S/C9H11NO2/c11-9-7(3-1-5-10-9)8-4-2-6-12-8/h1,3,5,8H,2,4,6H2,(H,10,11)/t8-/m1/s1
InChI Key: UOAHMBKAEFQQDN-MRVPVSSYSA-N
Physiochemical Descriptor:
Formula: C11 H17 F N3 O14 P3
Molecular weight: 527.184
Hydrogen Bond Acceptor: 15
Hydrogen Bond Donor: 8
Rotatable Bonds: 15
Heavy Atoms: 32
Systematic name
Program Version Descriptor
OpenEye OEToolkits 3.1.0.0 [[(2~{R},3~{R},4~{R},5~{S})-5-(5-aminocarbonyl-6-azanyl-2-oxidanylidene-1~{H}-pyridin-3-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C11H17FN3O14P3/c12-6-7(16)5(2-26-31(22,23)29-32(24,25)28-30(19,20)21)27-8(6)3-1-4(10(14)17)9(13)15-11(3)18/h1,5-8,16H,2H2,(H2,14,17)(H,22,23)(H,24,25)(H3,13,15,18)(H2,19,20,21)/t5-,6-,7-,8+/m1/s1
InChIKey InChI 1.06 VMVDQAFLFWGRAL-XUTVFYLZSA-N
SMILES_CANONICAL CACTVS 3.385 NC(=O)C1=C(N)NC(=O)C(=C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2F
SMILES CACTVS 3.385 NC(=O)C1=C(N)NC(=O)C(=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2F
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C1=C(C(=O)NC(=C1C(=O)N)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F
SMILES OpenEye OEToolkits 3.1.0.0 C1=C(C(=O)NC(=C1C(=O)N)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F
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