A1A79
Summary
| Name: | 7-[(3xi,5R)-5-C-(3,4-dichlorophenyl)-3-C-methyl-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
| Formula: | C18 H18 Cl2 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 425.266 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 7-[(3xi,5R)-5-C-(3,4-dichlorophenyl)-3-C-methyl-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[(~{R})-(3,4-dichlorophenyl)-oxidanyl-methyl]-3-methyl-oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Clc1ccc(cc1Cl)C(O)C1OC(n2ccc3c(N)ncnc32)C(O)C1(C)O |
| InChI | InChI | 1.06 | InChI=1S/C18H18Cl2N4O4/c1-18(27)13(26)17(24-5-4-9-15(21)22-7-23-16(9)24)28-14(18)12(25)8-2-3-10(19)11(20)6-8/h2-7,12-14,17,25-27H,1H3,(H2,21,22,23)/t12-,13+,14-,17-,18+/m1/s1 |
| InChIKey | InChI | 1.06 | NVZVVFMXEHOMQR-FOOXYVKASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@]1(O)[C@@H](O)[C@@H](O[C@@H]1[C@H](O)c2ccc(Cl)c(Cl)c2)n3ccc4c(N)ncnc34 |
| SMILES | CACTVS | 3.385 | C[C]1(O)[CH](O)[CH](O[CH]1[CH](O)c2ccc(Cl)c(Cl)c2)n3ccc4c(N)ncnc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@]1([C@H]([C@@H](O[C@@H]1[C@@H](c2ccc(c(c2)Cl)Cl)O)n3ccc4c3ncnc4N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C(C(OC1C(c2ccc(c(c2)Cl)Cl)O)n3ccc4c3ncnc4N)O)O |
