MKX
Summary
| Name: | [(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-[6-[(4~{S})-4-[(1~{R})-1-oxidanylethyl]-2,5-bis(oxidanylidene)imidazolidin-1-yl]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate |
| Synonyms: | cyclic N6-threonylcarbamoyladenosine 5'-monophosphate |
| Formula: | C15 H19 N6 O10 P |
| Formal charge: | 0 |
| Formula weight: | 474.319 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-[6-[(4~{S})-4-[(1~{R})-1-oxidanylethyl]-2,5-bis(oxidanylidene)imidazolidin-1-yl]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C15H19N6O10P/c1-5(22)7-13(25)21(15(26)19-7)12-8-11(16-3-17-12)20(4-18-8)14-10(24)9(23)6(31-14)2-30-32(27,28)29/h3-7,9-10,14,22-24H,2H2,1H3,(H,19,26)(H2,27,28,29)/t5-,6-,7+,9-,10-,14-/m1/s1 |
| InChIKey | InChI | 1.06 | XJXCKRLKTAHJMN-CKTDUXNWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@@H]1NC(=O)N(C1=O)c2ncnc3n(cnc23)[C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]4O |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH]1NC(=O)N(C1=O)c2ncnc3n(cnc23)[CH]4O[CH](CO[P](O)(O)=O)[CH](O)[CH]4O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]([C@H]1C(=O)N(C(=O)N1)c2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C1C(=O)N(C(=O)N1)c2c3c(ncn2)n(cn3)C4C(C(C(O4)COP(=O)(O)O)O)O)O |
