DKW
Summary
Name: | (2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)-~{N}-prop-2-ynyl-oxolane-2-carboxamide |
Synonyms: | 6-CARBOXYMETHYLURACIL |
Formula: | C13 H14 N6 O4 |
Formal charge: | 0 |
Formula weight: | 318.288 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.6 | (2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)-~{N}-prop-2-ynyl-oxolane-2-carboxamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C13H14N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h1,4-5,7-9,13,20-21H,3H2,(H,15,22)(H2,14,16,17)/t7-,8+,9-,13+/m0/s1 |
InChIKey | InChI | 1.03 | YDTVWSYKLQAQHX-QRIDJOKKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC#C |
SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH]([CH](O)[CH]3O)C(=O)NCC#C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C#CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | C#CCNC(=O)C1C(C(C(O1)n2cnc3c2ncnc3N)O)O |