N5C
Summary
| Name: | 5-nitrocytidine 5'-(tetrahydrogen triphosphate) |
| Formula: | C9 H15 N4 O16 P3 |
| Formal charge: | 0 |
| Formula weight: | 528.154 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5-nitrocytidine 5'-(tetrahydrogen triphosphate) |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,4R,5R)-5-(4-amino-5-nitro-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-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([N+]([O-])=O)=C1)C(O)C2O |
| SMILES_CANONICAL | CACTVS | 3.341 | NC1=NC(=O)N(C=C1[N+]([O-])=O)[C@@H]2O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O |
| SMILES | CACTVS | 3.341 | NC1=NC(=O)N(C=C1[N+]([O-])=O)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1=C(C(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N)[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1=C(C(=NC(=O)N1C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N)[N+](=O)[O-] |
| InChI | InChI | 1.03 | InChI=1S/C9H15N4O16P3/c10-7-3(13(17)18)1-12(9(16)11-7)8-6(15)5(14)4(27-8)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h1,4-6,8,14-15H,2H2,(H,22,23)(H,24,25)(H2,10,11,16)(H2,19,20,21)/t4-,5-,6-,8-/m1/s1 |
| InChIKey | InChI | 1.03 | FDSJHYVWUMETJX-UAKXSSHOSA-N |
