1RN
Summary
Name: | (E)-N-{[4-oxo-1-(5-O-phosphono-beta-D-arabinofuranosyl)-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl]methylidene}glycine |
Formula: | C12 H16 N3 O10 P S |
Formal charge: | 0 |
Formula weight: | 425.308 Da |
Component type: | RNA LINKING |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (E)-N-{[4-oxo-1-(5-O-phosphono-beta-D-arabinofuranosyl)-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl]methylidene}glycine |
OpenEye OEToolkits | 1.7.6 | 2-[(E)-[1-[(2R,3S,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-4-oxidanylidene-2-sulfanylidene-pyrimidin-5-yl]methylideneamino]ethanoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)C/N=C/C=1C(=O)NC(=S)N(C=1)C2OC(C(O)C2O)COP(=O)(O)O |
InChI | InChI | 1.03 | InChI=1S/C12H16N3O10PS/c16-7(17)2-13-1-5-3-15(12(27)14-10(5)20)11-9(19)8(18)6(25-11)4-24-26(21,22)23/h1,3,6,8-9,11,18-19H,2,4H2,(H,16,17)(H,14,20,27)(H2,21,22,23)/b13-1+/t6-,8-,9+,11-/m1/s1 |
InChIKey | InChI | 1.03 | OIOFJGQNCGWJPT-PDCDXKGCSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | O[C@H]1[C@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C=NCC(O)=O)C(=O)NC2=S |
SMILES | CACTVS | 3.370 | O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C=NCC(O)=O)C(=O)NC2=S |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1=C(C(=O)NC(=S)N1[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)/C=N/CC(=O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | C1=C(C(=O)NC(=S)N1C2C(C(C(O2)COP(=O)(O)O)O)O)C=NCC(=O)O |