38V
Summary
| Name: | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-[[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid |
| Formula: | C21 H30 N10 O19 P4 |
| Formal charge: | 0 |
| Formula weight: | 850.414 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.9.2 | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-[[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C21H30N10O19P4/c22-15-9-16(25-3-24-15)30(4-26-9)20-13(34)14(8(48-20)2-45-51(36,37)6-52(38,39)50-53(40,41)42)49-54(43,44)46-1-7-11(32)12(33)19(47-7)31-5-27-10-17(31)28-21(23)29-18(10)35/h3-5,7-8,11-14,19-20,32-34H,1-2,6H2,(H,36,37)(H,38,39)(H,43,44)(H2,22,24,25)(H2,40,41,42)(H3,23,28,29,35)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 |
| InChIKey | InChI | 1.03 | QFHKDAVOJDVDDK-XPWFQUROSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[C@H]4[C@@H](O)[C@@H](O[C@@H]4CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O)c2N1 |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)c2ncn([CH]3O[CH](CO[P](O)(=O)O[CH]4[CH](O)[CH](O[CH]4CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O)c2N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5NC(=NC6=O)N)O)O)O)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5NC(=NC6=O)N)O)O)O)N |
