SX0
Summary
| Name: | (2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(4-amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid (non-preferred name) |
| Formula: | C15 H20 Br N5 O5 S |
| Formal charge: | 0 |
| Formula weight: | 462.319 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(4-amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid (non-preferred name) |
| OpenEye OEToolkits | 1.7.2 | (2S)-2-azanyl-4-[[(2S,3S,4R,5R)-5-(4-azanyl-5-bromanyl-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(N)CCSCC3OC(n2cc(Br)c1c(ncnc12)N)C(O)C3O |
| InChI | InChI | 1.03 | InChI=1S/C15H20BrN5O5S/c16-6-3-21(13-9(6)12(18)19-5-20-13)14-11(23)10(22)8(26-14)4-27-2-1-7(17)15(24)25/h3,5,7-8,10-11,14,22-23H,1-2,4,17H2,(H,24,25)(H2,18,19,20)/t7-,8+,10+,11+,14+/m0/s1 |
| InChIKey | InChI | 1.03 | DIULHULFPSIBAK-TWBCTODHSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(Br)c3c(N)ncnc23)C(O)=O |
| SMILES | CACTVS | 3.370 | N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cc(Br)c3c(N)ncnc23)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N)Br |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1c(c2c(ncnc2n1C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N)Br |
