A1BHL
Summary
| Name: | N-[5-({2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]ethyl}amino)-5-oxopentyl]-4,7-dibromo-3-hydroxynaphthalene-2-carboxamide |
| Formula: | C24 H25 Br2 N7 O5 |
| Formal charge: | 0 |
| Formula weight: | 651.307 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-[5-({2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]ethyl}amino)-5-oxopentyl]-4,7-dibromo-3-hydroxynaphthalene-2-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[5-[2-[(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)methoxy]ethylamino]-5-oxidanylidene-pentyl]-4,7-bis(bromanyl)-3-oxidanyl-naphthalene-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Brc1cc2cc(c(O)c(Br)c2cc1)C(=O)NCCCCC(=O)NCCOCn1cnc2c1N=C(N)NC2=O |
| InChI | InChI | 1.06 | InChI=1S/C24H25Br2N7O5/c25-14-4-5-15-13(9-14)10-16(20(35)18(15)26)22(36)29-6-2-1-3-17(34)28-7-8-38-12-33-11-30-19-21(33)31-24(27)32-23(19)37/h4-5,9-11,35H,1-3,6-8,12H2,(H,28,34)(H,29,36)(H3,27,31,32,37) |
| InChIKey | InChI | 1.06 | OFCSNXRJBLPABY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2n(COCCNC(=O)CCCCNC(=O)c3cc4cc(Br)ccc4c(Br)c3O)cnc2C(=O)N1 |
| SMILES | CACTVS | 3.385 | NC1=Nc2n(COCCNC(=O)CCCCNC(=O)c3cc4cc(Br)ccc4c(Br)c3O)cnc2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc2c(cc1Br)cc(c(c2Br)O)C(=O)NCCCCC(=O)NCCOCn3cnc4c3N=C(NC4=O)N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc2c(cc1Br)cc(c(c2Br)O)C(=O)NCCCCC(=O)NCCOCn3cnc4c3N=C(NC4=O)N |
