BGM
Summary
| Name: | 8-BROMO-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE |
| Formula: | C10 H13 Br N5 O7 P |
| Formal charge: | 0 |
| Formula weight: | 426.117 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 8-bromo-2'-deoxyguanosine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},5~{R})-5-(2-azanyl-8-bromanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC1OC(CC1O)n1c(Br)nc2c1N=C(N)NC2=O |
| InChI | InChI | 1.06 | InChI=1S/C10H13BrN5O7P/c11-9-13-6-7(14-10(12)15-8(6)18)16(9)5-1-3(17)4(23-5)2-22-24(19,20)21/h3-5,17H,1-2H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4+,5+/m0/s1 |
| InChIKey | InChI | 1.06 | KUFMHNJQBUZBPA-VPENINKCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2n([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c(Br)nc2C(=O)N1 |
| SMILES | CACTVS | 3.385 | NC1=Nc2n([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c(Br)nc2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1[C@@H]([C@H](O[C@H]1n2c3c(nc2Br)C(=O)NC(=N3)N)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1C(C(OC1n2c3c(nc2Br)C(=O)NC(=N3)N)COP(=O)(O)O)O |
