GRB
Summary
Name: | 8-bromoguanosine 5'-(dihydrogen phosphate) |
Formula: | C10 H13 Br N5 O8 P |
Formal charge: | 0 |
Formula weight: | 442.117 Da |
Component type: | RNA LINKING |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 8-bromoguanosine 5'-(dihydrogen phosphate) |
OpenEye OEToolkits | 1.7.0 | [(2R,3S,4R,5R)-5-(2-azanyl-8-bromo-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC3OC(n2c(Br)nc1c2N=C(N)NC1=O)C(O)C3O |
SMILES_CANONICAL | CACTVS | 3.370 | NC1=Nc2n([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c(Br)nc2C(=O)N1 |
SMILES | CACTVS | 3.370 | NC1=Nc2n([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c(Br)nc2C(=O)N1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C([C@@H]1[C@H]([C@H]([C@@H](O1)n2c3c(nc2Br)C(=O)NC(=N3)N)O)O)OP(=O)(O)O |
SMILES | OpenEye OEToolkits | 1.7.0 | C(C1C(C(C(O1)n2c3c(nc2Br)C(=O)NC(=N3)N)O)O)OP(=O)(O)O |
InChI | InChI | 1.03 | InChI=1S/C10H13BrN5O8P/c11-9-13-3-6(14-10(12)15-7(3)19)16(9)8-5(18)4(17)2(24-8)1-23-25(20,21)22/h2,4-5,8,17-18H,1H2,(H2,20,21,22)(H3,12,14,15,19)/t2-,4-,5-,8-/m1/s1 |
InChIKey | InChI | 1.03 | SJLDUTNIPDQOCZ-UMMCILCDSA-N |