L3W
Summary
| Name: | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[[(1~{E},3~{Z})-5-azanyl-4-oxidanyl-5-oxidanylidene-penta-1,3-dienyl]-methanoyl-amino]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
| Formula: | C21 H29 N7 O16 P2 |
| Formal charge: | 0 |
| Formula weight: | 697.44 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[[(1~{E},3~{Z})-5-azanyl-4-oxidanyl-5-oxidanylidene-penta-1,3-dienyl]-methanoyl-amino]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C21H29N7O16P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(34)14(32)11(43-21)5-41-46(38,39)44-45(36,37)40-4-10-13(31)15(33)20(42-10)27(8-29)3-1-2-9(30)18(23)35/h1-3,6-8,10-11,13-16,20-21,30-34H,4-5H2,(H2,23,35)(H,36,37)(H,38,39)(H2,22,24,25)/b3-1+,9-2-/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 |
| InChIKey | InChI | 1.03 | QSTZUQWNOOUKGF-OTTADCDWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)\C(O)=C\C=C\N(C=O)[C@@H]1O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@@H](O)[C@H]1O |
| SMILES | CACTVS | 3.385 | NC(=O)C(O)=CC=CN(C=O)[CH]1O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N(/C=C/C=C(/C(=O)N)\O)C=O)O)O)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N(C=CC=C(C(=O)N)O)C=O)O)O)O)O)N |
