A1BLN
(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
| Created: | 2024-12-16 |
| Last modified: | 2025-03-05 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 70 |
| Chiral Atom Count | 3 |
| Bond Count | 73 |
| Aromatic Bond Count | 16 |
Chemical Component Summary | |
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| 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 |
| Systematic Name (OpenEye OEToolkits) | (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 |
| Formula | C24 H35 N7 O4 |
| Molecular Weight | 485.579 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC1COCC1NCc1ccc(OC)c(Cn2ncc3nc(N)nc(NC(CCC)CCO)c32)c1 |
| SMILES | CACTVS | 3.385 | CCC[CH](CCO)Nc1nc(N)nc2cnn(Cc3cc(CN[CH]4COC[CH]4O)ccc3OC)c12 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCCC(CCO)Nc1c2c(cnn2Cc3cc(ccc3OC)CNC4COCC4O)nc(n1)N |
| Canonical SMILES | CACTVS | 3.385 | CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3cc(CN[C@@H]4COC[C@H]4O)ccc3OC)c12 |
| Canonical SMILES | OpenEye OEToolkits | 3.1.0.0 | CCC[C@@H](CCO)Nc1c2c(cnn2Cc3cc(ccc3OC)CN[C@@H]4COC[C@H]4O)nc(n1)N |
| 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 |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 168112106 |
