A1A61
[(3S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methanol
| Created: | 2024-09-16 |
| Last modified: | 2025-06-11 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 41 |
| Chiral Atom Count | 1 |
| Bond Count | 44 |
| Aromatic Bond Count | 10 |
Chemical Component Summary | |
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| Name | [(3S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methanol |
| Systematic Name (OpenEye OEToolkits) | [(3~{S})-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methanol |
| Formula | C15 H20 N4 O2 |
| Molecular Weight | 288.345 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OCC1CC2(CN1c1ncnc3[NH]ccc31)CCOCC2 |
| SMILES | CACTVS | 3.385 | OC[CH]1CC2(CCOCC2)CN1c3ncnc4[nH]ccc34 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)N3CC4(CCOCC4)CC3CO |
| Canonical SMILES | CACTVS | 3.385 | OC[C@@H]1CC2(CCOCC2)CN1c3ncnc4[nH]ccc34 |
| Canonical SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)N3CC4(CCOCC4)C[C@H]3CO |
| InChI | InChI | 1.06 | InChI=1S/C15H20N4O2/c20-8-11-7-15(2-5-21-6-3-15)9-19(11)14-12-1-4-16-13(12)17-10-18-14/h1,4,10-11,20H,2-3,5-9H2,(H,16,17,18)/t11-/m0/s1 |
| InChIKey | InChI | 1.06 | SUOQSJFVCUYJSL-NSHDSACASA-N |
