DKW

(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)-~{N}-prop-2-ynyl-oxolane-2-carboxamide

Created:	2018-01-23
Last modified:	2021-03-01

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1 entries where DKW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	4
Bond Count	39
Aromatic Bond Count	10

2D diagram of DKW

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Chemical Component 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
Systematic Name (OpenEye OEToolkits)	(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)-~{N}-prop-2-ynyl-oxolane-2-carboxamide
Formula	C₁₃ H₁₄ N₆ O₄
Molecular Weight	318.288
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[CH]3O[CH]([CH](O)[CH]3O)C(=O)NCC#C
SMILES	OpenEye OEToolkits	2.0.6	C#CCNC(=O)C1C(C(C(O1)n2cnc3c2ncnc3N)O)O
Canonical SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC#C
Canonical SMILES	OpenEye OEToolkits	2.0.6	C#CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
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

Related Resource References

Resource Name	Reference
PubChem	3039710

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.