05K
Summary
| Name: | [(2S,3R,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-[2-[[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methylamino]-2-oxidanylidene-ethyl]oxolan-2-yl]methyl dihydrogen phosphate |
| Formula: | C22 H30 N5 O12 P |
| Formal charge: | 0 |
| Formula weight: | 587.474 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{S},3~{R},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-[2-[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methylamino]-2-oxidanylidene-ethyl]oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H30N5O12P/c1-10-7-26(21(32)24-19(10)30)17-4-12(15(39-17)9-37-40(34,35)36)3-16(29)23-6-14-13(28)5-18(38-14)27-8-11(2)20(31)25-22(27)33/h7-8,12-15,17-18,28H,3-6,9H2,1-2H3,(H,23,29)(H,24,30,32)(H,25,31,33)(H2,34,35,36)/t12-,13-,14+,15+,17+,18+/m0/s1 |
| InChIKey | InChI | 1.06 | LKZCDFBGSPSCDT-LVBQRNIJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=CN([C@H]2C[C@H](O)[C@@H](CNC(=O)C[C@H]3C[C@@H](O[C@@H]3CO[P](O)(O)=O)N4C=C(C)C(=O)NC4=O)O2)C(=O)NC1=O |
| SMILES | CACTVS | 3.385 | CC1=CN([CH]2C[CH](O)[CH](CNC(=O)C[CH]3C[CH](O[CH]3CO[P](O)(O)=O)N4C=C(C)C(=O)NC4=O)O2)C(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)CC(=O)NC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)CC(=O)NCC3C(CC(O3)N4C=C(C(=O)NC4=O)C)O |
