7Q6
[[(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphoryl] phosphono hydrogen phosphate
| Created: | 2023-03-08 |
| Last modified: | 2024-01-10 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 47 |
| Chiral Atom Count | 4 |
| Bond Count | 49 |
| Aromatic Bond Count | 5 |
Chemical Component Summary | |
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| Name | [[(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphoryl] phosphono hydrogen phosphate |
| Systematic Name (OpenEye OEToolkits) | [[(2~{R},3~{S},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphoryl] phosphono hydrogen phosphate |
| Formula | C10 H16 N5 O12 P3 Se |
| Molecular Weight | 570.142 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P]([SeH])(=O)O[P](O)(=O)O[P](O)(O)=O)O3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc2c(n1C3CC(C(O3)COP(=O)(OP(=O)(O)OP(=O)(O)O)[SeH])O)N=C(NC2=O)N |
| Canonical SMILES | CACTVS | 3.385 | NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P@]([SeH])(=O)O[P](O)(=O)O[P](O)(O)=O)O3 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(OP(=O)(O)OP(=O)(O)O)[SeH])O)N=C(NC2=O)N |
| InChI | InChI | 1.06 | InChI=1S/C10H16N5O12P3Se/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(25-6)2-24-30(23,31)27-29(21,22)26-28(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,31)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+,30+/m0/s1 |
| InChIKey | InChI | 1.06 | UKPXRYIQPLICEM-KUFCIHQDSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 169502292 |
