LDG
Summary
| Name: | 2'-deoxy-N-[(1,3-dimethoxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl]guanosine 5'-(dihydrogen phosphate) |
| Formula: | C27 H26 N5 O11 P |
| Formal charge: | 0 |
| Formula weight: | 627.496 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2'-deoxy-N-[(1,3-dimethoxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl]guanosine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 2.0.6 | [(2~{R},3~{S},5~{R})-5-[2-[[1,3-dimethoxy-9,10-bis(oxidanylidene)anthracen-2-yl]methylamino]-6-oxidanylidene-1~{H}-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C5c1c(cc(c(c1OC)CNC4=Nc3n(C2CC(C(COP(O)(=O)O)O2)O)cnc3C(N4)=O)OC)C(=O)c6c5cccc6 |
| InChI | InChI | 1.03 | InChI=1S/C27H26N5O11P/c1-40-17-7-14-20(23(35)13-6-4-3-5-12(13)22(14)34)24(41-2)15(17)9-28-27-30-25-21(26(36)31-27)29-11-32(25)19-8-16(33)18(43-19)10-42-44(37,38)39/h3-7,11,16,18-19,33H,8-10H2,1-2H3,(H2,37,38,39)(H2,28,30,31,36)/t16-,18+,19+/m0/s1 |
| InChIKey | InChI | 1.03 | DZJXUNLGRPPLSY-QXAKKESOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2C(=O)c3ccccc3C(=O)c2c(OC)c1CNC4=Nc5n(cnc5C(=O)N4)[C@H]6C[C@H](O)[C@@H](CO[P](O)(O)=O)O6 |
| SMILES | CACTVS | 3.385 | COc1cc2C(=O)c3ccccc3C(=O)c2c(OC)c1CNC4=Nc5n(cnc5C(=O)N4)[CH]6C[CH](O)[CH](CO[P](O)(O)=O)O6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1cc2c(c(c1CNC3=Nc4c(ncn4[C@H]5C[C@@H]([C@H](O5)COP(=O)(O)O)O)C(=O)N3)OC)C(=O)c6ccccc6C2=O |
| SMILES | OpenEye OEToolkits | 2.0.6 | COc1cc2c(c(c1CNC3=Nc4c(ncn4C5CC(C(O5)COP(=O)(O)O)O)C(=O)N3)OC)C(=O)c6ccccc6C2=O |
