A1A9L
(2S)-3-[(3S)-oxolan-3-yl]-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
| Created: | 2024-09-23 |
| Last modified: | 2025-06-11 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 37 |
| Chiral Atom Count | 2 |
| Bond Count | 39 |
| Aromatic Bond Count | 10 |
Chemical Component Summary | |
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| Name | (2S)-3-[(3S)-oxolan-3-yl]-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol |
| Systematic Name (OpenEye OEToolkits) | (2~{S})-3-[(3~{S})-oxolan-3-yl]-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-1-ol |
| Formula | C13 H18 N4 O2 |
| Molecular Weight | 262.308 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OCC(Nc1ncnc2[NH]ccc12)CC1CCOC1 |
| SMILES | CACTVS | 3.385 | OC[CH](C[CH]1CCOC1)Nc2ncnc3[nH]ccc23 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)NC(CC3CCOC3)CO |
| Canonical SMILES | CACTVS | 3.385 | OC[C@H](C[C@H]1CCOC1)Nc2ncnc3[nH]ccc23 |
| Canonical SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)N[C@@H](C[C@H]3CCOC3)CO |
| InChI | InChI | 1.06 | InChI=1S/C13H18N4O2/c18-6-10(5-9-2-4-19-7-9)17-13-11-1-3-14-12(11)15-8-16-13/h1,3,8-10,18H,2,4-7H2,(H2,14,15,16,17)/t9-,10+/m1/s1 |
| InChIKey | InChI | 1.06 | IQSKJCULNBRZEE-ZJUUUORDSA-N |
