8BR
Summary
Name: | 8-BROMO-ADENOSINE-5'-MONOPHOSPHATE |
Formula: | C10 H13 Br N5 O7 P |
Formal charge: | 0 |
Formula weight: | 426.117 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | 8-bromoadenosine 5'-(dihydrogen phosphate) |
OpenEye OEToolkits | 1.5.0 | [(2R,3S,4R,5R)-5-(6-amino-8-bromo-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | Brc2nc1c(ncnc1n2C3OC(C(O)C3O)COP(=O)(O)O)N |
SMILES_CANONICAL | CACTVS | 3.341 | Nc1ncnc2n([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c(Br)nc12 |
SMILES | CACTVS | 3.341 | Nc1ncnc2n([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c(Br)nc12 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N |
SMILES | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(c(n2)Br)C3C(C(C(O3)COP(=O)(O)O)O)O)N |
InChI | InChI | 1.03 | InChI=1S/C10H13BrN5O7P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,13,14)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1 |
InChIKey | InChI | 1.03 | DNPIJKNXFSPNNY-UUOKFMHZSA-N |