A1DTC
Summary
| Name: | 4-{[(2R)-1-hydroxy-3-methylbutan-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid |
| Formula: | C12 H16 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 264.28 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 4-{[(2R)-1-hydroxy-3-methylbutan-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid |
| OpenEye OEToolkits | 3.1.0.0 | 4-[[(2~{R})-3-methyl-1-oxidanyl-butan-2-yl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(C)C(CO)Nc1ncnc2[NH]c(cc21)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C12H16N4O3/c1-6(2)9(4-17)16-11-7-3-8(12(18)19)15-10(7)13-5-14-11/h3,5-6,9,17H,4H2,1-2H3,(H,18,19)(H2,13,14,15,16)/t9-/m0/s1 |
| InChIKey | InChI | 1.06 | YVXBBUWYANNIIZ-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](CO)Nc1ncnc2[nH]c(cc12)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)[CH](CO)Nc1ncnc2[nH]c(cc12)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)[C@H](CO)Nc1c2cc([nH]c2ncn1)C(=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)C(CO)Nc1c2cc([nH]c2ncn1)C(=O)O |
