SDL

2-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-7-prop-2-enyl-1~{H}-purine-6,8-dione

Created:	2016-07-26
Last modified:	2021-03-01

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1 entries where SDL is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	4
Bond Count	43
Aromatic Bond Count	0

2D diagram of SDL

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Chemical Component Summary
Name	2-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-7-prop-2-enyl-1~{H}-purine-6,8-dione
Synonyms	Loxoribine
Systematic Name (OpenEye OEToolkits)	2-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-7-prop-2-enyl-1~{H}-purine-6,8-dione
Formula	C₁₃ H₁₇ N₅ O₆
Molecular Weight	339.304
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	NC1=NC2=C(N(CC=C)C(=O)N2[CH]3O[CH](CO)[CH](O)[CH]3O)C(=O)N1
SMILES	OpenEye OEToolkits	2.0.5	C=CCN1C2=C(N=C(NC2=O)N)N(C1=O)C3C(C(C(O3)CO)O)O
Canonical SMILES	CACTVS	3.385	NC1=NC2=C(N(CC=C)C(=O)N2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(=O)N1
Canonical SMILES	OpenEye OEToolkits	2.0.5	C=CCN1C2=C(N=C(NC2=O)N)N(C1=O)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI	InChI	1.03	InChI=1S/C13H17N5O6/c1-2-3-17-6-9(15-12(14)16-10(6)22)18(13(17)23)11-8(21)7(20)5(4-19)24-11/h2,5,7-8,11,19-21H,1,3-4H2,(H3,14,15,16,22)/t5-,7-,8-,11-/m1/s1
InChIKey	InChI	1.03	VDCRFBBZFHHYGT-IOSLPCCCSA-N

Drug Info: DrugBank

DrugBank ID	DB17589
Name	Loxoribine
Groups	experimental investigational
Synonyms	Loxoribine 7-Allyl-7,8-dihydro-8-oxoguanosine
Categories	Heterocyclic Compounds, Fused-Ring Nucleic Acids, Nucleotides, and Nucleosides Nucleosides Purine Nucleosides Purines Ribonucleosides
CAS number	121288-39-9

Related Resource References

Resource Name	Reference
PubChem	60737, 135410906
ChEMBL	CHEMBL292008

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.