A1A8P
Summary
| Name: | 2-[3-[[2-azanyl-7-[(5-chloranyl-1-benzofuran-2-yl)methyl]-6-oxidanylidene-1~{H}-purin-9-yl]methyl]phenyl]ethylphosphonic acid |
| Formula: | C23 H22 Cl N5 O5 P |
| Formal charge: | 1 |
| Formula weight: | 514.878 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 2-amino-7-[(5-chloro-1-benzofuran-2-yl)methyl]-6-oxo-9-{[3-(2-phosphonoethyl)phenyl]methyl}-6,9-dihydro-1H-purin-7-ium |
| OpenEye OEToolkits | 2.0.7 | 2-[3-[[2-azanyl-7-[(5-chloranyl-1-benzofuran-2-yl)methyl]-6-oxidanylidene-1~{H}-purin-7-ium-9-yl]methyl]phenyl]ethylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=P(O)(O)CCc1cccc(c1)Cn1c[n+](Cc2cc3cc(Cl)ccc3o2)c2C(=O)NC(N)=Nc21 |
| InChI | InChI | 1.06 | InChI=1S/C23H21ClN5O5P/c24-17-4-5-19-16(9-17)10-18(34-19)12-28-13-29(21-20(28)22(30)27-23(25)26-21)11-15-3-1-2-14(8-15)6-7-35(31,32)33/h1-5,8-10,13H,6-7,11-12H2,(H4-,25,26,27,30,31,32,33)/p+1 |
| InChIKey | InChI | 1.06 | LOKWXOGCATZPBT-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2n(Cc3cccc(CC[P](O)(O)=O)c3)c[n+](Cc4oc5ccc(Cl)cc5c4)c2C(=O)N1 |
| SMILES | CACTVS | 3.385 | NC1=Nc2n(Cc3cccc(CC[P](O)(O)=O)c3)c[n+](Cc4oc5ccc(Cl)cc5c4)c2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cn2c[n+](c3c2N=C(NC3=O)N)Cc4cc5cc(ccc5o4)Cl)CCP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cn2c[n+](c3c2N=C(NC3=O)N)Cc4cc5cc(ccc5o4)Cl)CCP(=O)(O)O |
