FHG
2'-deoxy-5'-O-[(R)-{[(R)-[(S)-fluoro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine
Created: | 2012-02-10 |
Last modified: | 2012-02-10 |
Find Related PDB Entry |
---|
Find related ligands: |
---|
Chemical Details | |
---|---|
Formal Charge | 0 |
Atom Count | 49 |
Chiral Atom Count | 4 |
Bond Count | 51 |
Aromatic Bond Count | 5 |
Chemical Component Summary | |
---|---|
Name | 2'-deoxy-5'-O-[(R)-{[(R)-[(S)-fluoro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine |
Systematic Name (OpenEye OEToolkits) | [(S)-[[[(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]-fluoranyl-methyl]phosphonic acid |
Formula | C11 H17 F N5 O12 P3 |
Molecular Weight | 523.199 |
Type | NON-POLYMER |
Chemical Descriptors | |||
---|---|---|---|
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=P(O)(O)C(F)P(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O |
SMILES | CACTVS | 3.370 | NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)[CH](F)[P](O)(O)=O)O3 |
SMILES | OpenEye OEToolkits | 1.7.6 | c1nc2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(C(F)P(=O)(O)O)O)O)N=C(NC2=O)N |
Canonical SMILES | CACTVS | 3.370 | NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)[C@@H](F)[P](O)(O)=O)O3 |
Canonical SMILES | OpenEye OEToolkits | 1.7.6 | c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)([C@@H](F)P(=O)(O)O)O)O)N=C(NC2=O)N |
InChI | InChI | 1.03 | InChI=1S/C11H17FN5O12P3/c12-10(30(20,21)22)31(23,24)29-32(25,26)27-2-5-4(18)1-6(28-5)17-3-14-7-8(17)15-11(13)16-9(7)19/h3-6,10,18H,1-2H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19)/t4-,5+,6+,10-/m0/s1 |
InChIKey | InChI | 1.03 | PVDLZOAYDIZEDJ-KQQCLRPBSA-N |
Related Resource References
Resource Name | Reference |
---|---|
PubChem | 135566698, 57149564 |