7PJ
Summary
| Name: | [(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid |
| Formula: | C7 H7 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 241.227 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid |
| OpenEye OEToolkits | 2.0.6 | 2-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanyl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c21c(nc(n1)SCC(O)=O)N=C(N)NC2=O |
| InChI | InChI | 1.03 | InChI=1S/C7H7N5O3S/c8-6-10-4-3(5(15)12-6)9-7(11-4)16-1-2(13)14/h1H2,(H,13,14)(H4,8,9,10,11,12,15) |
| InChIKey | InChI | 1.03 | XIPJLLJJHOEGQG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2[nH]c(SCC(O)=O)nc2C(=O)N1 |
| SMILES | CACTVS | 3.385 | NC1=Nc2[nH]c(SCC(O)=O)nc2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C(C(=O)O)Sc1[nH]c2c(n1)C(=O)NC(=N2)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | C(C(=O)O)Sc1[nH]c2c(n1)C(=O)NC(=N2)N |
