4E9
Summary
| Name: | 2'-deoxy-8-[(7-oxo-7H-benzo[de]anthracen-3-yl)amino]guanosine 5'-(dihydrogen phosphate) |
| Formula: | C27 H23 N6 O8 P |
| Formal charge: | 0 |
| Formula weight: | 590.481 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2'-deoxy-8-[(7-oxo-7H-benzo[de]anthracen-3-yl)amino]guanosine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S,5R)-5-[2-azanyl-6-oxidanylidene-8-[(7-oxidanylidenebenzo[a]phenalen-3-yl)amino]-1H-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O(CC7OC(n2c1N=C(NC(c1nc2Nc4c5cccc6C(=O)c3ccccc3c(cc4)c56)=O)N)CC7O)P(O)(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C27H23N6O8P/c28-26-31-24-22(25(36)32-26)30-27(33(24)20-10-18(34)19(41-20)11-40-42(37,38)39)29-17-9-8-13-12-4-1-2-5-14(12)23(35)16-7-3-6-15(17)21(13)16/h1-9,18-20,34H,10-11H2,(H,29,30)(H2,37,38,39)(H3,28,31,32,36)/t18-,19+,20+/m0/s1 |
| InChIKey | InChI | 1.03 | JKGHGBFHLIPVJU-XUVXKRRUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2n([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c(Nc4ccc5c6ccccc6C(=O)c7cccc4c57)nc2C(=O)N1 |
| SMILES | CACTVS | 3.385 | NC1=Nc2n([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c(Nc4ccc5c6ccccc6C(=O)c7cccc4c57)nc2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)-c3ccc(c4c3c(ccc4)C2=O)Nc5nc6c(n5[C@H]7C[C@@H]([C@H](O7)COP(=O)(O)O)O)N=C(NC6=O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)-c3ccc(c4c3c(ccc4)C2=O)Nc5nc6c(n5C7CC(C(O7)COP(=O)(O)O)O)N=C(NC6=O)N |
