A1A2G
(3R)-3-hydroxy-3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thiane-1,1-dione
| Created: | 2024-08-16 |
| Last modified: | 2025-05-21 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 36 |
| Chiral Atom Count | 1 |
| Bond Count | 38 |
| Aromatic Bond Count | 10 |
Chemical Component Summary | |
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| Name | (3R)-3-hydroxy-3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thiane-1,1-dione |
| Systematic Name (OpenEye OEToolkits) | (3~{R})-1,1-bis(oxidanylidene)-3-[(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]thian-3-ol |
| Formula | C12 H16 N4 O3 S |
| Molecular Weight | 296.345 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC1(CCCS(=O)(=O)C1)CNc1ncnc2[NH]ccc21 |
| SMILES | CACTVS | 3.385 | O[C]1(CCC[S](=O)(=O)C1)CNc2ncnc3[nH]ccc23 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c[nH]c2c1c(ncn2)NCC3(CCCS(=O)(=O)C3)O |
| Canonical SMILES | CACTVS | 3.385 | O[C@]1(CCC[S](=O)(=O)C1)CNc2ncnc3[nH]ccc23 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | c1c[nH]c2c1c(ncn2)NC[C@@]3(CCCS(=O)(=O)C3)O |
| InChI | InChI | 1.06 | InChI=1S/C12H16N4O3S/c17-12(3-1-5-20(18,19)7-12)6-14-11-9-2-4-13-10(9)15-8-16-11/h2,4,8,17H,1,3,5-7H2,(H2,13,14,15,16)/t12-/m1/s1 |
| InChIKey | InChI | 1.06 | KCBGMKNRIHGMKM-GFCCVEGCSA-N |
