4RA
Summary
| Name: | [(2R,3R,4R,5S,6R)-3-acetamido-6-methyl-5-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-4-oxidanyl-oxan-2-yl] [[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate |
| Formula: | C25 H36 N5 O20 P3 |
| Formal charge: | 0 |
| Formula weight: | 819.496 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,3R,4R,5S,6R)-3-(acetylamino)-4-hydroxy-5-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
| OpenEye OEToolkits | 1.9.2 | [(2R,3R,4R,5S,6R)-3-acetamido-6-methyl-5-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-4-oxidanyl-oxan-2-yl] [[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1N(C=CC(N1)=O)C2OC(C(C2O)O)COP(O)(=O)OP(O)(=O)OC3C(NC(C)=O)C(O)C(C(O3)C)\N=C\c4c(O)c(C)ncc4COP(O)(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C25H36N5O20P3/c1-10-19(33)14(13(6-26-10)8-45-51(38,39)40)7-27-17-11(2)47-24(18(21(17)35)28-12(3)31)49-53(43,44)50-52(41,42)46-9-15-20(34)22(36)23(48-15)30-5-4-16(32)29-25(30)37/h4-7,11,15,17-18,20-24,33-36H,8-9H2,1-3H3,(H,28,31)(H,41,42)(H,43,44)(H,29,32,37)(H2,38,39,40)/b27-7+/t11-,15-,17-,18-,20-,21+,22-,23-,24-/m1/s1 |
| InChIKey | InChI | 1.03 | BKHPSAUTHKIVAK-OTBUILFPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1N=Cc4c(O)c(C)ncc4CO[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](NC(C)=O)[CH](O)[CH]1N=Cc4c(O)c(C)ncc4CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NC(=O)C)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)C)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2C(OC(C(C2O)NC(=O)C)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)C)O |
