A1DCZ
Summary
| Name: | [(2S,3S,4R,5R)-5-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate |
| Formula: | C11 H14 F N4 O7 P |
| Formal charge: | 0 |
| Formula weight: | 364.224 Da |
| Component type: | RNA linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | [(2S,3S,4R,5R)-5-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (non-preferred name) |
| OpenEye OEToolkits | 3.1.0.0 | [(2~{S},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoranyl-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=P(O)(O)OCC1(F)OC(n2ccc3c(N)ncnc32)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C11H14FN4O7P/c12-11(3-22-24(19,20)21)7(18)6(17)10(23-11)16-2-1-5-8(13)14-4-15-9(5)16/h1-2,4,6-7,10,17-18H,3H2,(H2,13,14,15)(H2,19,20,21)/t6-,7+,10-,11-/m1/s1 |
| InChIKey | InChI | 1.06 | HLGBNZPYXFQXAX-LRMGWDNHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(ccc12)[C@@H]3O[C@](F)(CO[P](O)(O)=O)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(ccc12)[CH]3O[C](F)(CO[P](O)(O)=O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@](O3)(COP(=O)(O)O)F)O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cn(c2c1c(ncn2)N)C3C(C(C(O3)(COP(=O)(O)O)F)O)O |
