5HG
Summary
| Name: | {[2-(6-AMINO-9H-PURIN-9-YL)ETHOXY]METHYL}PHOSPHONIC ACID |
| Formula: | C8 H12 N5 O4 P |
| Formal charge: | 0 |
| Formula weight: | 273.186 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | {[2-(6-amino-9H-purin-9-yl)ethoxy]methyl}phosphonic acid |
| OpenEye OEToolkits | 1.5.0 | 2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)COCCn1c2ncnc(c2nc1)N |
| SMILES_CANONICAL | CACTVS | 3.341 | Nc1ncnc2n(CCOC[P](O)(O)=O)cnc12 |
| SMILES | CACTVS | 3.341 | Nc1ncnc2n(CCOC[P](O)(O)=O)cnc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)CCOCP(=O)(O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)CCOCP(=O)(O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16) |
| InChIKey | InChI | 1.03 | SUPKOOSCJHTBAH-UHFFFAOYSA-N |
