ZD4
Summary
| Name: | 2-chloroadenosine 5'-(trihydrogen diphosphate) |
| Formula: | C10 H14 Cl N5 O10 P2 |
| Formal charge: | 0 |
| Formula weight: | 461.646 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-chloroadenosine 5'-(trihydrogen diphosphate) |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-chloranyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)nc(Cl)nc32)C(O)C1O |
| InChI | InChI | 1.03 | InChI=1S/C10H14ClN5O10P2/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1 |
| InChIKey | InChI | 1.03 | POWNGKCXGCOKLX-UUOKFMHZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(Cl)nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1nc(Cl)nc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)Cl)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc2c(nc(nc2n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)Cl)N |
