CSG
Summary
| Name: | 2'-amino-2'-deoxycytidine 5'-(tetrahydrogen triphosphate) |
| Synonyms: | 2'-amino-2'-deoxycytidine-5'-triphosphate |
| Formula: | C9 H17 N4 O13 P3 |
| Formal charge: | 0 |
| Formula weight: | 482.172 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2'-amino-2'-deoxycytidine 5'-(tetrahydrogen triphosphate) |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,4R,5R)-4-amino-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(N)C2O |
| SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H]1[C@H](O)[C@@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O[C@H]1N2C=CC(=NC2=O)N |
| SMILES | CACTVS | 3.341 | N[CH]1[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[CH]1N2C=CC(=NC2=O)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C9H17N4O13P3/c10-5-1-2-13(9(15)12-5)8-6(11)7(14)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,14H,3,11H2,(H,19,20)(H,21,22)(H2,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 |
| InChIKey | InChI | 1.03 | WNVZQYHBHSLUHJ-XVFCMESISA-N |
