B39
Summary
| Name: | [(1S,2S,4R)-4-{4-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2-hydroxycyclopentyl]methyl sulfamate |
| Formula: | C21 H25 N5 O4 S |
| Formal charge: | 0 |
| Formula weight: | 443.519 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | [(1S,2S,4R)-4-{4-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2-hydroxycyclopentyl]methyl sulfamate |
| OpenEye OEToolkits | 1.5.0 | [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxy-cyclopentyl]methyl sulfamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(OCC5CC(n2c1ncnc(c1cc2)NC4c3ccccc3CC4)CC5O)N |
| SMILES_CANONICAL | CACTVS | 3.341 | N[S](=O)(=O)OC[C@@H]1C[C@H](C[C@@H]1O)n2ccc3c(N[C@H]4CCc5ccccc45)ncnc23 |
| SMILES | CACTVS | 3.341 | N[S](=O)(=O)OC[CH]1C[CH](C[CH]1O)n2ccc3c(N[CH]4CCc5ccccc45)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)CC[C@@H]2Nc3c4ccn(c4ncn3)[C@@H]5C[C@H]([C@H](C5)O)COS(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)CCC2Nc3c4ccn(c4ncn3)C5CC(C(C5)O)COS(=O)(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1 |
| InChIKey | InChI | 1.03 | MPUQHZXIXSTTDU-QXGSTGNESA-N |
