UOO
Summary
| Name: | (3R,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3,4,5-trihydroxypentyl [(2S,3S,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
| Formula: | C15 H24 Br N5 O14 P2 |
| Formal charge: | 0 |
| Formula weight: | 640.228 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3,4,5-trihydroxypentyl [(2S,3S,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | [[(3~{R},4~{R},5~{R})-5-(6-azanyl-8-bromanyl-purin-9-yl)-3,4,5-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl] [(2~{S},3~{S},4~{S},5~{R})-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC1C(COP(=O)(O)OP(=O)(O)OCCC(O)C(O)C(O)n2c3ncnc(N)c3nc2Br)OC(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C15H24BrN5O14P2/c16-15-20-7-11(17)18-4-19-12(7)21(15)13(26)8(23)5(22)1-2-32-36(28,29)35-37(30,31)33-3-6-9(24)10(25)14(27)34-6/h4-6,8-10,13-14,22-27H,1-3H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6+,8-,9-,10+,13-,14-/m1/s1 |
| InChIKey | InChI | 1.06 | YLKLFNYZVXTMJI-XDPXHJCRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n([C@H](O)[C@H](O)[C@H](O)CCO[P](O)(=O)O[P](O)(=O)OC[C@@H]3O[C@@H](O)[C@@H](O)[C@@H]3O)c(Br)nc12 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n([CH](O)[CH](O)[CH](O)CCO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH](O)[CH](O)[CH]3O)c(Br)nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(c(n2)Br)[C@@H]([C@@H]([C@@H](CCOP(=O)(O)OP(=O)(O)OC[C@H]3[C@H]([C@@H]([C@@H](O3)O)O)O)O)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(c(n2)Br)C(C(C(CCOP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)O)O)O)O)O)O)N |
