F4Q
Summary
| Name: | [(1~{S},2~{R},4~{R},6~{S},8~{R})-8-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-6-oxidanyl-9-oxatricyclo[4.3.0.0^{2,4}]nonan-2-yl] dihydrogen phosphate |
| Formula: | C13 H16 N5 O7 P |
| Formal charge: | 0 |
| Formula weight: | 385.269 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | [(1~{S},2~{R},4~{R},6~{S},8~{R})-8-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-6-oxidanyl-9-oxatricyclo[4.3.0.0^{2,4}]nonan-2-yl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C13H16N5O7P/c14-11-16-8-7(9(19)17-11)15-4-18(8)6-3-12(20)1-5-2-13(5,10(12)24-6)25-26(21,22)23/h4-6,10,20H,1-3H2,(H2,21,22,23)(H3,14,16,17,19)/t5-,6-,10+,12+,13-/m1/s1 |
| InChIKey | InChI | 1.03 | MBCAKWZNBKUSBI-CFFIBIDHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@@]4(O)C[C@@H]5C[C@]5(O[P](O)(O)=O)[C@H]4O3 |
| SMILES | CACTVS | 3.385 | NC1=Nc2n(cnc2C(=O)N1)[CH]3C[C]4(O)C[CH]5C[C]5(O[P](O)(O)=O)[CH]4O3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1nc2c(n1[C@H]3C[C@]4(C[C@@H]5C[C@@]5([C@H]4O3)OP(=O)(O)O)O)N=C(NC2=O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1nc2c(n1C3CC4(CC5CC5(C4O3)OP(=O)(O)O)O)N=C(NC2=O)N |
