methyl (2S,4R,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxylate

C17H26FN5O4Si — CID 174010666

IUPACmethyl (2S,4R,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](F)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H26FN5O4Si/c1-17(2,3)28(5,6)27-11-9(18)15(26-12(11)16(24)25-4)23-8-22-10-13(19)20-7-21-14(10)23/h7-9,11-12,15H,1-6H3,(H2,19,20,21)/t9-,11?,12+,15-/m1/s1
InChIKeyGZGYQJSDAXHHTA-BWIWHEPQSA-N
MW411.51 g/mol
LogP2.21
Rot. Bonds4

About methyl (2S,4R,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxylate

methyl (2S,4R,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxylate (PubChem CID 174010666) has the molecular formula C17H26FN5O4Si and a molecular weight of 411.51 g/mol. Its IUPAC name is methyl (2S,4R,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxylate
PubChem CID174010666
Molecular FormulaC17H26FN5O4Si
Molecular Weight411.51 g/mol
Exact Mass411.17
IUPAC Namemethyl (2S,4R,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](F)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H26FN5O4Si/c1-17(2,3)28(5,6)27-11-9(18)15(26-12(11)16(24)25-4)23-8-22-10-13(19)20-7-21-14(10)23/h7-9,11-12,15H,1-6H3,(H2,19,20,21)/t9-,11?,12+,15-/m1/s1
InChIKeyGZGYQJSDAXHHTA-BWIWHEPQSA-N
XLogP2.21
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl (2S,4R,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate
CID 164788451
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolan-2-yl]methanol
CID 174057752
9-[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroperoxy-4-methyloxolan-2-yl]purin-6-amine
CID 163737131
[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 146018019
9-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(chloromethyl)oxolan-2-yl]purin-6-amine
CID 177352538
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxy)-4-fluorooxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 54108791
methyl 2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]-2-diethoxyphosphanylacetate
CID 10258943
9-[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-amine
CID 163886301
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-ol;N,N-diethylethanamine
CID 67863411
[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] butanoate
CID 146018021
2-amino-9-[(6R,8R,10S,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 140829526
ethyl 2-[5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(methylcarbamoylamino)methyl]oxolan-3-yl]acetate
CID 54613612

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxylate?
The IUPAC name of methyl (2S,4R,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxylate (CID 174010666) is methyl (2S,4R,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxylate.
What is the SMILES notation for methyl (2S,4R,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxylate?
The canonical SMILES for methyl (2S,4R,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxylate is COC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](F)C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2S,4R,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxylate?
The InChIKey is GZGYQJSDAXHHTA-BWIWHEPQSA-N. The full InChI is InChI=1S/C17H26FN5O4Si/c1-17(2,3)28(5,6)27-11-9(18)15(26-12(11)16(24)25-4)23-8-22-10-13(19)20-7-21-14(10)23/h7-9,11-12,15H,1-6H3,(H2,19,20,21)/t9-,11?,12+,15-/m1/s1.
What are the key properties of methyl (2S,4R,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxylate?
methyl (2S,4R,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxylate has a molecular weight of 411.51 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxylate is sourced from PubChem (CID 174010666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).