3QG
Summary
| Name: | [2-({2-[bis(2-phosphonoethyl)amino]ethyl}[2-(6-oxo-3,6-dihydro-9H-purin-9-yl)ethyl]amino)ethyl]phosphonic acid |
| Formula: | C15 H29 N6 O10 P3 |
| Formal charge: | 0 |
| Formula weight: | 546.346 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [2-({2-[bis(2-phosphonoethyl)amino]ethyl}[2-(6-oxo-3,6-dihydro-9H-purin-9-yl)ethyl]amino)ethyl]phosphonic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[2-[bis(2-phosphonoethyl)amino]ethyl-[2-(6-oxidanylidene-3H-purin-9-yl)ethyl]amino]ethylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)CCN(CCP(=O)(O)O)CCN(CCP(=O)(O)O)CCn1c2NC=NC(=O)c2nc1 |
| InChI | InChI | 1.03 | InChI=1S/C15H29N6O10P3/c22-15-13-14(16-11-17-15)21(12-18-13)4-3-19(5-8-32(23,24)25)1-2-20(6-9-33(26,27)28)7-10-34(29,30)31/h11-12H,1-10H2,(H,16,17,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31) |
| InChIKey | InChI | 1.03 | JHLUHXHQASLZGD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[P](O)(=O)CCN(CCN(CC[P](O)(O)=O)CC[P](O)(O)=O)CCn1cnc2C(=O)N=CNc12 |
| SMILES | CACTVS | 3.385 | O[P](O)(=O)CCN(CCN(CC[P](O)(O)=O)CC[P](O)(O)=O)CCn1cnc2C(=O)N=CNc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1nc2c(n1CCN(CCN(CCP(=O)(O)O)CCP(=O)(O)O)CCP(=O)(O)O)NC=NC2=O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1nc2c(n1CCN(CCN(CCP(=O)(O)O)CCP(=O)(O)O)CCP(=O)(O)O)NC=NC2=O |
