A1INI
Summary
| Name: | (2R)-2-[(9-isopropyl-6-{[(3S)-1-(methylsulfonyl)-3-pyrrolidinyl]amino}-9H-purin-2-yl)amino]-3-methyl-1-butanol |
| Synonyms: | (2~{R})-3-methyl-2-[[6-[[(3~{S})-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol |
| Formula: | C18 H31 N7 O3 S |
| Formal charge: | 0 |
| Formula weight: | 425.549 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-3-methyl-2-[[6-[[(3~{S})-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C18H31N7O3S/c1-11(2)14(9-26)21-18-22-16(15-17(23-18)25(10-19-15)12(3)4)20-13-6-7-24(8-13)29(5,27)28/h10-14,26H,6-9H2,1-5H3,(H2,20,21,22,23)/t13-,14-/m0/s1 |
| InChIKey | InChI | 1.06 | YDBYHBVECBWXQD-KBPBESRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](CO)Nc1nc(N[C@H]2CCN(C2)[S](C)(=O)=O)c3ncn(C(C)C)c3n1 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](CO)Nc1nc(N[CH]2CCN(C2)[S](C)(=O)=O)c3ncn(C(C)C)c3n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)N[C@H]3CCN(C3)S(=O)(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NC3CCN(C3)S(=O)(=O)C |
