2L8
Summary
| Name: | [(2R,3S,5R)-3-[(1-{[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methoxy]-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate |
| Formula: | C23 H30 N7 O12 P |
| Formal charge: | 0 |
| Formula weight: | 627.498 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(2R,3S,5R)-3-[(1-{[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methoxy]-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate (non-preferred name) |
| OpenEye OEToolkits | 1.7.0 | [(2R,3S,5R)-3-[[1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl]-1,2,3-triazol-4-yl]methoxy]-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)Cn3nnc(c3)COC5C(OC(N4C(=O)NC(=O)C(=C4)C)C5)COP(=O)(O)O)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CC1=CN([C@H]2C[C@H](O)[C@@H](Cn3cc(CO[C@H]4C[C@@H](O[C@@H]4CO[P](O)(O)=O)N5C=C(C)C(=O)NC5=O)nn3)O2)C(=O)NC1=O |
| SMILES | CACTVS | 3.370 | CC1=CN([CH]2C[CH](O)[CH](Cn3cc(CO[CH]4C[CH](O[CH]4CO[P](O)(O)=O)N5C=C(C)C(=O)NC5=O)nn3)O2)C(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)Cn3cc(nn3)CO[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O)N5C=C(C(=O)NC5=O)C)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC1=CN(C(=O)NC1=O)C2CC(C(O2)Cn3cc(nn3)COC4CC(OC4COP(=O)(O)O)N5C=C(C(=O)NC5=O)C)O |
| InChI | InChI | 1.03 | InChI=1S/C23H30N7O12P/c1-11-5-29(22(34)24-20(11)32)18-3-14(31)16(41-18)8-28-7-13(26-27-28)9-39-15-4-19(42-17(15)10-40-43(36,37)38)30-6-12(2)21(33)25-23(30)35/h5-7,14-19,31H,3-4,8-10H2,1-2H3,(H,24,32,34)(H,25,33,35)(H2,36,37,38)/t14-,15-,16+,17+,18+,19+/m0/s1 |
| InChIKey | InChI | 1.03 | GCOPBTIRIXNQDW-GRUVHVDGSA-N |
