J4T
Summary
| Name: | [(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-4-[1-[(2,2,5,5-tetramethyl-1-oxidanyl-pyrrol-3-yl)methyl]-1,2,3-triazol-4-yl]oxolan-2-yl]methyl dihydrogen phosphate |
| Formula: | C20 H29 N6 O9 P |
| Formal charge: | 0 |
| Formula weight: | 528.453 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | [(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-4-[1-[(2,2,5,5-tetramethyl-1-oxidanyl-pyrrol-3-yl)methyl]-1,2,3-triazol-4-yl]oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C20H29N6O9P/c1-19(2)7-11(20(3,4)26(19)30)8-24-9-12(22-23-24)15-16(28)13(10-34-36(31,32)33)35-17(15)25-6-5-14(27)21-18(25)29/h5-7,9,13,15-17,28,30H,8,10H2,1-4H3,(H,21,27,29)(H2,31,32,33)/t13-,15-,16-,17-/m1/s1 |
| InChIKey | InChI | 1.03 | PFKJUQRURFIYIT-MWQQHZPXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)C=C(Cn2cc(nn2)[C@@H]3[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]3N4C=CC(=O)NC4=O)C(C)(C)N1O |
| SMILES | CACTVS | 3.385 | CC1(C)C=C(Cn2cc(nn2)[CH]3[CH](O)[CH](CO[P](O)(O)=O)O[CH]3N4C=CC(=O)NC4=O)C(C)(C)N1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1(C=C(C(N1O)(C)C)Cn2cc(nn2)[C@@H]3[C@@H]([C@H](O[C@H]3N4C=CC(=O)NC4=O)COP(=O)(O)O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1(C=C(C(N1O)(C)C)Cn2cc(nn2)C3C(C(OC3N4C=CC(=O)NC4=O)COP(=O)(O)O)O)C |
