A1BLN
Summary
| Name: | (3S,4R)-4-[({3-[(5-amino-7-{[(3S)-1-hydroxyhexan-3-yl]amino}-1H-pyrazolo[4,3-d]pyrimidin-1-yl)methyl]-4-methoxyphenyl}methyl)amino]oxolan-3-ol |
| Formula: | C24 H35 N7 O4 |
| Formal charge: | 0 |
| Formula weight: | 485.579 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S,4R)-4-[({3-[(5-amino-7-{[(3S)-1-hydroxyhexan-3-yl]amino}-1H-pyrazolo[4,3-d]pyrimidin-1-yl)methyl]-4-methoxyphenyl}methyl)amino]oxolan-3-ol |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S},4~{R})-4-[[3-[[5-azanyl-7-[[(3~{S})-1-oxidanylhexan-3-yl]amino]pyrazolo[4,3-d]pyrimidin-1-yl]methyl]-4-methoxy-phenyl]methylamino]oxolan-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC1COCC1NCc1ccc(OC)c(Cn2ncc3nc(N)nc(NC(CCC)CCO)c32)c1 |
| InChI | InChI | 1.06 | InChI=1S/C24H35N7O4/c1-3-4-17(7-8-32)28-23-22-18(29-24(25)30-23)11-27-31(22)12-16-9-15(5-6-21(16)34-2)10-26-19-13-35-14-20(19)33/h5-6,9,11,17,19-20,26,32-33H,3-4,7-8,10,12-14H2,1-2H3,(H3,25,28,29,30)/t17-,19+,20+/m0/s1 |
| InChIKey | InChI | 1.06 | INQBZKHDECICSJ-DFQSSKMNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3cc(CN[C@@H]4COC[C@H]4O)ccc3OC)c12 |
| SMILES | CACTVS | 3.385 | CCC[CH](CCO)Nc1nc(N)nc2cnn(Cc3cc(CN[CH]4COC[CH]4O)ccc3OC)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCC[C@@H](CCO)Nc1c2c(cnn2Cc3cc(ccc3OC)CN[C@@H]4COC[C@H]4O)nc(n1)N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCCC(CCO)Nc1c2c(cnn2Cc3cc(ccc3OC)CNC4COCC4O)nc(n1)N |
