Obsolete: CB2
Summary
Name: | PHOSPHORIC ACID MONO-[5-(4-AMINO-5-BROMO-2-OXO-2H-PYRIMIDIN-1-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL] ESTER |
Synonyms: | 5-BROMO-CYTIDINEMONOPHOSPHATE |
Formula: | C9 H13 Br N3 O8 P |
Formal charge: | 0 |
Formula weight: | 402.093 Da |
Component type: | RNA LINKING |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | 4-amino-5-bromo-1-(5-O-phosphono-beta-D-arabinofuranosyl)pyrimidin-2(1H)-one |
OpenEye OEToolkits | 1.5.0 | [(2R,3S,4S,5R)-5-(4-amino-5-bromo-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-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)C2O)COP(=O)(O)O)N |
SMILES_CANONICAL | CACTVS | 3.341 | NC1=NC(=O)N(C=C1Br)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2O |
SMILES | CACTVS | 3.341 | NC1=NC(=O)N(C=C1Br)[CH]2O[CH](CO[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)COP(=O)(O)O)O)O)N)Br |
SMILES | OpenEye OEToolkits | 1.5.0 | C1=C(C(=NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)Br |
InChI | InChI | 1.03 | InChI=1S/C9H13BrN3O8P/c10-3-1-13(9(16)12-7(3)11)8-6(15)5(14)4(21-8)2-20-22(17,18)19/h1,4-6,8,14-15H,2H2,(H2,11,12,16)(H2,17,18,19)/t4-,5-,6+,8-/m1/s1 |
InChIKey | InChI | 1.03 | KOHPTSGPCYTYFB-MNCSTQPFSA-N |