9-[(2R,4S)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]purine

C18H28N4O — CID 174181937

IUPAC9-[(2R,4S)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]purine
SMILESCC(C)(C)CC1O[C@@H](n2cnc3cncnc32)C[C@H]1C(C)(C)C
InChIInChI=1S/C18H28N4O/c1-17(2,3)8-14-12(18(4,5)6)7-15(23-14)22-11-21-13-9-19-10-20-16(13)22/h9-12,14-15H,7-8H2,1-6H3/t12-,14?,15-/m1/s1
InChIKeySJLBRQZDVHMQTO-SULGFLJSSA-N
MW316.45 g/mol
LogP4.21
Rot. Bonds2

About 9-[(2R,4S)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]purine

9-[(2R,4S)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]purine (PubChem CID 174181937) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 9-[(2R,4S)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]purine.

Molecular Properties

Compound Name9-[(2R,4S)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]purine
PubChem CID174181937
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name9-[(2R,4S)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]purine
SMILESCC(C)(C)CC1O[C@@H](n2cnc3cncnc32)C[C@H]1C(C)(C)C
InChIInChI=1S/C18H28N4O/c1-17(2,3)8-14-12(18(4,5)6)7-15(23-14)22-11-21-13-9-19-10-20-16(13)22/h9-12,14-15H,7-8H2,1-6H3/t12-,14?,15-/m1/s1
InChIKeySJLBRQZDVHMQTO-SULGFLJSSA-N
XLogP4.21
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-purin-9-yloxolan-2-yl]methyl 4-methylbenzoate
CID 54082596
(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-purin-9-yloxolan-3-ol
CID 159661828
[(2S,4S)-2-purin-9-yl-1,3-dioxolan-4-yl]methanol
CID 70292310
(2S,3R,4R,5R)-2-(hydroxymethyl)-5-purin-9-yloxolane-3,4-diol
CID 676112
(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-purin-9-yloxolan-3-ol
CID 56980111
2-purin-9-ylcyclohexan-1-ol
CID 517723
[(2R,3R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methyl dihydrogen phosphate
CID 163766650
[(2S,3R,4R,5R)-4-fluoro-3-methyl-5-purin-9-yloxolan-2-yl]methanamine
CID 158052608
[(2S,6R)-6-purin-9-yl-4-tritylmorpholin-2-yl]methanol
CID 155660909
[4-hydroxy-2-(methoxymethyl)-5-purin-9-yloxolan-3-yl]oxy-methylphosphinic acid
CID 76783715
3-[(2R,4S)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 174181793
[[(2R,3R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172677306

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4S)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]purine?
The IUPAC name of 9-[(2R,4S)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]purine (CID 174181937) is 9-[(2R,4S)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]purine.
What is the SMILES notation for 9-[(2R,4S)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]purine?
The canonical SMILES for 9-[(2R,4S)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]purine is CC(C)(C)CC1O[C@@H](n2cnc3cncnc32)C[C@H]1C(C)(C)C.
What is the InChIKey of 9-[(2R,4S)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]purine?
The InChIKey is SJLBRQZDVHMQTO-SULGFLJSSA-N. The full InChI is InChI=1S/C18H28N4O/c1-17(2,3)8-14-12(18(4,5)6)7-15(23-14)22-11-21-13-9-19-10-20-16(13)22/h9-12,14-15H,7-8H2,1-6H3/t12-,14?,15-/m1/s1.
What are the key properties of 9-[(2R,4S)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]purine?
9-[(2R,4S)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]purine has a molecular weight of 316.45 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,4S)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]purine is sourced from PubChem (CID 174181937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).