KEA
Summary
| Name: | 2'-azido-2'-deoxycytidine 5'-(dihydrogen phosphate) |
| Synonyms: | 2'-azidocytidine monophosphate |
| Formula: | C9 H13 N6 O7 P |
| Formal charge: | 0 |
| Formula weight: | 348.209 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2'-azido-2'-deoxycytidine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-azido-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C2(O)C(C(N1C=CC(N)=NC1=O)OC2COP(=O)(O)O)N=[N+]=[N-] |
| InChI | InChI | 1.03 | InChI=1S/C9H13N6O7P/c10-5-1-2-15(9(17)12-5)8-6(13-14-11)7(16)4(22-8)3-21-23(18,19)20/h1-2,4,6-8,16H,3H2,(H2,10,12,17)(H2,18,19,20)/t4-,6-,7-,8-/m1/s1 |
| InChIKey | InChI | 1.03 | GXKFYGVDGIPSIP-XVFCMESISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2N=[N+]=[N-] |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2N=[N+]=[N-] |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)N=[N+]=[N-] |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)N=[N+]=[N-] |
