5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethynyloxolan-3-ol

C18H26FN5O3Si — CID 175847381

IUPAC5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethynyloxolan-3-ol
SMILESC#CC1(CO[Si](C)(C)C(C)(C)C)OC(n2cnc3c(N)nc(F)nc32)CC1O
InChIInChI=1S/C18H26FN5O3Si/c1-7-18(9-26-28(5,6)17(2,3)4)11(25)8-12(27-18)24-10-21-13-14(20)22-16(19)23-15(13)24/h1,10-12,25H,8-9H2,2-6H3,(H2,20,22,23)
InChIKeyPIVBUXNRWQCQKL-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.22
Rot. Bonds4

About 5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethynyloxolan-3-ol

5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethynyloxolan-3-ol (PubChem CID 175847381) has the molecular formula C18H26FN5O3Si and a molecular weight of 407.52 g/mol. Its IUPAC name is 5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethynyloxolan-3-ol.

Molecular Properties

Compound Name5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethynyloxolan-3-ol
PubChem CID175847381
Molecular FormulaC18H26FN5O3Si
Molecular Weight407.52 g/mol
Exact Mass407.18
IUPAC Name5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethynyloxolan-3-ol
SMILESC#CC1(CO[Si](C)(C)C(C)(C)C)OC(n2cnc3c(N)nc(F)nc32)CC1O
InChIInChI=1S/C18H26FN5O3Si/c1-7-18(9-26-28(5,6)17(2,3)4)11(25)8-12(27-18)24-10-21-13-14(20)22-16(19)23-15(13)24/h1,10-12,25H,8-9H2,2-6H3,(H2,20,22,23)
InChIKeyPIVBUXNRWQCQKL-UHFFFAOYSA-N
XLogP2.22
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl hydrogen carbonate
CID 169224679
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-aminoacetate
CID 155685089
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate
CID 139480609
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tridecanoate
CID 139480205
[[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 91126731
14-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy]-14-oxotetradecanoic acid
CID 155685225
(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]-2-fluoropurin-6-amine
CID 167586343
5-O-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl] 1-O-tetradecyl pentanedioate
CID 155685175
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl] (5-methyl-2-oxo-1,3-dioxolan-4-ylidene)methyl carbonate
CID 163362550
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 3,3-diethylhex-5-enyl carbonate
CID 167223673
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-[2-[[(2S)-1-(3-methylbutoxy)-1-oxopropan-2-yl]amino]butan-2-yl]-oxophosphanium
CID 166551469
(2R,3S)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 137434563

Frequently Asked Questions

What is the IUPAC name of 5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethynyloxolan-3-ol?
The IUPAC name of 5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethynyloxolan-3-ol (CID 175847381) is 5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethynyloxolan-3-ol.
What is the SMILES notation for 5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethynyloxolan-3-ol?
The canonical SMILES for 5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethynyloxolan-3-ol is C#CC1(CO[Si](C)(C)C(C)(C)C)OC(n2cnc3c(N)nc(F)nc32)CC1O.
What is the InChIKey of 5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethynyloxolan-3-ol?
The InChIKey is PIVBUXNRWQCQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN5O3Si/c1-7-18(9-26-28(5,6)17(2,3)4)11(25)8-12(27-18)24-10-21-13-14(20)22-16(19)23-15(13)24/h1,10-12,25H,8-9H2,2-6H3,(H2,20,22,23).
What are the key properties of 5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethynyloxolan-3-ol?
5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethynyloxolan-3-ol has a molecular weight of 407.52 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethynyloxolan-3-ol is sourced from PubChem (CID 175847381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).