6WB
Summary
| Name: | 2-[[(2~{S})-2,3-bis(oxidanyl)propyl]-[2-(6-oxidanylidene-1~{H}-purin-9-yl)ethyl]amino]ethylphosphonic acid |
| Synonyms: | 2-((2,3-Dihydroxypropyl)(2-(hypoxanthin-9-yl)ethyl)amino)ethylphosphonic acid |
| Formula: | C12 H20 N5 O6 P |
| Formal charge: | 0 |
| Formula weight: | 361.291 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.5 | 2-[[(2~{S})-2,3-bis(oxidanyl)propyl]-[2-(6-oxidanylidene-1~{H}-purin-9-yl)ethyl]amino]ethylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C12H20N5O6P/c18-6-9(19)5-16(3-4-24(21,22)23)1-2-17-8-15-10-11(17)13-7-14-12(10)20/h7-9,18-19H,1-6H2,(H,13,14,20)(H2,21,22,23)/t9-/m0/s1 |
| InChIKey | InChI | 1.03 | XBILBXZMSMIUBY-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@H](O)CN(CCn1cnc2C(=O)NC=Nc12)CC[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | OC[CH](O)CN(CCn1cnc2C(=O)NC=Nc12)CC[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | c1nc2c(n1CCN(CCP(=O)(O)O)C[C@@H](CO)O)N=CNC2=O |
| SMILES | OpenEye OEToolkits | 2.0.5 | c1nc2c(n1CCN(CCP(=O)(O)O)CC(CO)O)N=CNC2=O |
