AW3
Summary
| Name: | 5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
| Formula: | C25 H34 Br N7 O4 |
| Formal charge: | 0 |
| Formula weight: | 576.486 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
| OpenEye OEToolkits | 1.7.6 | 1-[3-[[(2R,3S,4R,5R)-5-(4-azanyl-5-bromanyl-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]propyl]-3-(4-tert-butylphenyl)urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc2c1c(ncnc1n(c2)C3OC(C(O)C3O)CNCCCNC(=O)Nc4ccc(cc4)C(C)(C)C)N |
| InChI | InChI | 1.03 | InChI=1S/C25H34BrN7O4/c1-25(2,3)14-5-7-15(8-6-14)32-24(36)29-10-4-9-28-11-17-19(34)20(35)23(37-17)33-12-16(26)18-21(27)30-13-31-22(18)33/h5-8,12-13,17,19-20,23,28,34-35H,4,9-11H2,1-3H3,(H2,27,30,31)(H2,29,32,36)/t17-,19-,20-,23-/m1/s1 |
| InChIKey | InChI | 1.03 | RFVBTQBCRYTKHX-ZDXOVATRSA-N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(C)c1ccc(cc1)NC(=O)NCCCNC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cc(c4c3ncnc4N)Br)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(C)c1ccc(cc1)NC(=O)NCCCNCC2C(C(C(O2)n3cc(c4c3ncnc4N)Br)O)O |
