8Y7
Summary
| Name: | [(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid |
| Formula: | C8 H9 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 255.254 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid |
| OpenEye OEToolkits | 2.0.6 | 2-[(2-azanyl-9-methyl-6-oxidanylidene-1~{H}-purin-8-yl)sulfanyl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c21nc(n(c1N=C(NC2=O)N)C)SCC(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C8H9N5O3S/c1-13-5-4(6(16)12-7(9)11-5)10-8(13)17-2-3(14)15/h2H2,1H3,(H,14,15)(H3,9,11,12,16) |
| InChIKey | InChI | 1.03 | QISKTUNYOVVFHP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1c(SCC(O)=O)nc2C(=O)NC(=Nc12)N |
| SMILES | CACTVS | 3.385 | Cn1c(SCC(O)=O)nc2C(=O)NC(=Nc12)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cn1c2c(nc1SCC(=O)O)C(=O)NC(=N2)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cn1c2c(nc1SCC(=O)O)C(=O)NC(=N2)N |
