D4B
Summary
| Name: | [(2~{R},3~{S},5~{R})-5-[4-azanyl-5-[2-(4-ethynylphenyl)ethynyl]-2-oxidanylidene-pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
| Formula: | C19 H18 N3 O7 P |
| Formal charge: | 0 |
| Formula weight: | 431.336 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | [(2~{R},3~{S},5~{R})-5-[4-azanyl-5-[2-(4-ethynylphenyl)ethynyl]-2-oxidanylidene-pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C19H18N3O7P/c1-2-12-3-5-13(6-4-12)7-8-14-10-22(19(24)21-18(14)20)17-9-15(23)16(29-17)11-28-30(25,26)27/h1,3-6,10,15-17,23H,9,11H2,(H2,20,21,24)(H2,25,26,27)/t15-,16+,17+/m0/s1 |
| InChIKey | InChI | 1.03 | JCGCLKWMRGKZTM-GVDBMIGSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#C)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3 |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#C)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C#Cc1ccc(cc1)C#CC2=CN(C(=O)N=C2N)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | C#Cc1ccc(cc1)C#CC2=CN(C(=O)N=C2N)C3CC(C(O3)COP(=O)(O)O)O |
