A1I2I
[[(2~{R},3~{S},5~{R})-5-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
| Created: | 2025-02-17 |
| Last modified: | 2025-04-30 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 47 |
| Chiral Atom Count | 3 |
| Bond Count | 48 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| Name | [[(2~{R},3~{S},5~{R})-5-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
| Systematic Name (OpenEye OEToolkits) | [[(2~{R},3~{S},5~{R})-5-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
| Formula | C10 H18 N3 O13 P3 |
| Molecular Weight | 481.184 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)N=C1N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O |
| Canonical SMILES | CACTVS | 3.385 | CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)N=C1N |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O |
| InChI | InChI | 1.06 | InChI=1S/C10H18N3O13P3/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18) |
| InChIKey | InChI | 1.06 | NGYHUCPPLJOZIX-UHFFFAOYSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 161376 |
| ChEBI | CHEBI:61766 |
