DG8
Summary
| Name: | 2'-deoxy-8-(pyren-1-ylamino)guanosine 5'-(dihydrogen phosphate) |
| Formula: | C26 H23 N6 O7 P |
| Formal charge: | 0 |
| Formula weight: | 562.471 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2'-deoxy-8-(pyren-1-ylamino)guanosine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S,5R)-5-[2-azanyl-6-oxidanylidene-8-(pyren-1-ylamino)-1H-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC7OC(n2c(nc1c2N=C(N)NC1=O)Nc6c3c5c4c(cc3)cccc4ccc5cc6)CC7O |
| InChI | InChI | 1.03 | InChI=1S/C26H23N6O7P/c27-25-30-23-22(24(34)31-25)29-26(32(23)19-10-17(33)18(39-19)11-38-40(35,36)37)28-16-9-7-14-5-4-12-2-1-3-13-6-8-15(16)21(14)20(12)13/h1-9,17-19,33H,10-11H2,(H,28,29)(H2,35,36,37)(H3,27,30,31,34)/t17-,18+,19+/m0/s1 |
| InChIKey | InChI | 1.03 | OMTGOBLIMHUJJK-IPMKNSEASA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | NC1=Nc2n([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c(Nc4ccc5ccc6cccc7ccc4c5c67)nc2C(=O)N1 |
| SMILES | CACTVS | 3.370 | NC1=Nc2n([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c(Nc4ccc5ccc6cccc7ccc4c5c67)nc2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc2ccc3ccc(c4c3c2c(c1)cc4)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 | c1cc2ccc3ccc(c4c3c2c(c1)cc4)Nc5nc6c(n5C7CC(C(O7)COP(=O)(O)O)O)N=C(NC6=O)N |
