2JV
Summary
| Name: | N-(8-aminopyren-1-yl)-2'-deoxy-5'-O-(trihydroxy-lambda~5~-phosphanyl)guanosine |
| Formula: | C26 H25 N6 O7 P |
| Formal charge: | 0 |
| Formula weight: | 564.486 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(8-aminopyren-1-yl)-2'-deoxy-5'-O-(trihydroxy-lambda~5~-phosphanyl)guanosine |
| OpenEye OEToolkits | 1.7.6 | 2-[(8-azanylpyren-1-yl)amino]-9-[(2R,4S,5R)-4-oxidanyl-5-[[tris(oxidanyl)-$l^{5}-phosphanyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C5c6ncn(c6N=C(Nc4c1c3c2c(cc1)c(N)ccc2ccc3cc4)N5)C7OC(C(O)C7)COP(O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C26H25N6O7P/c27-16-7-3-12-1-2-13-4-8-17(15-6-5-14(16)21(12)22(13)15)29-26-30-24-23(25(34)31-26)28-11-32(24)20-9-18(33)19(39-20)10-38-40(35,36)37/h1-8,11,18-20,33,35-37,40H,9-10,27H2,(H2,29,30,31,34)/t18-,19+,20+/m0/s1 |
| InChIKey | InChI | 1.03 | AFDQKKAHJUXROA-XUVXKRRUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ccc2ccc3ccc(NC4=Nc5n(cnc5C(=O)N4)[C@H]6C[C@H](O)[C@@H](CO[PH](O)(O)O)O6)c7ccc1c2c37 |
| SMILES | CACTVS | 3.385 | Nc1ccc2ccc3ccc(NC4=Nc5n(cnc5C(=O)N4)[CH]6C[CH](O)[CH](CO[PH](O)(O)O)O6)c7ccc1c2c37 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc2ccc(c3c2c4c1ccc(c4cc3)N)NC5=Nc6c(ncn6[C@H]7C[C@@H]([C@H](O7)COP(O)(O)O)O)C(=O)N5 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc2ccc(c3c2c4c1ccc(c4cc3)N)NC5=Nc6c(ncn6C7CC(C(O7)COP(O)(O)O)O)C(=O)N5 |
