A1JCF
Summary
| Name: | [[(2~{R},3~{S},4~{R},5~{R})-5-[5-chloranyl-7-[[(1~{S})-1~{H}-inden-1-yl]-methyl-amino]-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid |
| Formula: | C20 H23 Cl N6 O9 P2 |
| Formal charge: | 0 |
| Formula weight: | 588.832 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [[(2~{R},3~{S},4~{R},5~{R})-5-[5-chloranyl-7-[[(1~{S})-1~{H}-inden-1-yl]-methyl-amino]-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H23ClN6O9P2/c1-26(12-7-6-10-4-2-3-5-11(10)12)17-14-18(23-20(21)22-17)27(25-24-14)19-16(29)15(28)13(36-19)8-35-38(33,34)9-37(30,31)32/h2-7,12-13,15-16,19,28-29H,8-9H2,1H3,(H,33,34)(H2,30,31,32)/t12-,13+,15+,16+,19+/m0/s1 |
| InChIKey | InChI | 1.06 | UKEIIBAXICGCEM-BPAMBQHCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN([C@H]1C=Cc2ccccc12)c3nc(Cl)nc4n(nnc34)[C@@H]5O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]5O |
| SMILES | CACTVS | 3.385 | CN([CH]1C=Cc2ccccc12)c3nc(Cl)nc4n(nnc34)[CH]5O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]5O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(c1c2c(nc(n1)Cl)n(nn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)O)O)O)O)[C@H]4C=Cc5c4cccc5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(c1c2c(nc(n1)Cl)n(nn2)C3C(C(C(O3)COP(=O)(CP(=O)(O)O)O)O)O)C4C=Cc5c4cccc5 |
