4TC
Summary
Name: | P1-(5'-ADENOSINE)P4-(5'-URIDINE)-BETA,GAMMA-METHYLENE TETRAPHOSPHATE |
Formula: | C20 H29 N7 O20 P4 |
Formal charge: | 0 |
Formula weight: | 811.374 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 1.5.0 | [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]methyl-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-phosphinic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES_CANONICAL | CACTVS | 3.341 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)C[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N5C=CC(=O)NC5=O)[C@@H](O)[C@H]3O |
SMILES | CACTVS | 3.341 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)N5C=CC(=O)NC5=O)[CH](O)[CH]3O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(C[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CC(=O)NC5=O)O)O)O)O)O)N |
SMILES | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CC(=O)NC5=O)O)O)O)O)O)N |
InChI | InChI | 1.03 | InChI=1S/C20H29N7O20P4/c21-16-11-17(23-5-22-16)27(6-24-11)19-15(32)13(30)9(45-19)4-43-51(40,41)47-49(36,37)7-48(34,35)46-50(38,39)42-3-8-12(29)14(31)18(44-8)26-2-1-10(28)25-20(26)33/h1-2,5-6,8-9,12-15,18-19,29-32H,3-4,7H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H2,21,22,23)(H,25,28,33)/t8-,9-,12-,13-,14-,15-,18-,19-/m1/s1 |
InChIKey | InChI | 1.03 | CDWUJMZPKJSQNK-LKAJGUBRSA-N |