Summary
Name: | 5-BROMO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE |
Formula: | C9 H13 Br N3 O7 P |
Formal charge: | 0 |
Formula weight: | 386.093 Da |
Component type: | DNA LINKING |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | 5-bromo-2'-deoxycytidine 5'-(dihydrogen phosphate) |
OpenEye OEToolkits | 1.5.0 | [(2R,3S,5R)-5-(4-amino-5-bromo-2-oxo-pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | BrC=1C(=NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O)N |
InChI | InChI | 1.02b | InChI=1/C9H13BrN3O7P/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(20-7)3-19-21(16,17)18/h2,5-7,14H,1,3H2,(H2,11,12,15)(H2,16,17,18)/t5-,6+,7+/m0/s1/f/h16-17H,11H2 |
InChIKey | InChI | 1.02b | PLDRCXOBLRYJSZ-PSXLHVPUDU |
SMILES_CANONICAL | CACTVS | 3.341 | NC1=NC(=O)N(C=C1Br)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2 |
SMILES | CACTVS | 3.341 | NC1=NC(=O)N(C=C1Br)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)Br)COP(=O)(O)O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | C1C(C(OC1N2C=C(C(=NC2=O)N)Br)COP(=O)(O)O)O |