9-[(5S,7R,8R)-5,8-diethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine

C15H21N5O2 — CID 58159391

IUPAC9-[(5S,7R,8R)-5,8-diethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine
SMILESCC[C@@H]1C2OCC[C@]1(CC)O[C@H]2n1cnc2c(N)ncnc21
InChIInChI=1S/C15H21N5O2/c1-3-9-11-14(22-15(9,4-2)5-6-21-11)20-8-19-10-12(16)17-7-18-13(10)20/h7-9,11,14H,3-6H2,1-2H3,(H2,16,17,18)/t9-,11?,14-,15+/m1/s1
InChIKeyODTNQMMBQAWKJN-ZSEYQKITSA-N
MW303.37 g/mol
LogP1.90
Rot. Bonds3

About 9-[(5S,7R,8R)-5,8-diethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine

9-[(5S,7R,8R)-5,8-diethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine (PubChem CID 58159391) has the molecular formula C15H21N5O2 and a molecular weight of 303.37 g/mol. Its IUPAC name is 9-[(5S,7R,8R)-5,8-diethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine.

Molecular Properties

Compound Name9-[(5S,7R,8R)-5,8-diethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine
PubChem CID58159391
Molecular FormulaC15H21N5O2
Molecular Weight303.37 g/mol
Exact Mass303.17
IUPAC Name9-[(5S,7R,8R)-5,8-diethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine
SMILESCC[C@@H]1C2OCC[C@]1(CC)O[C@H]2n1cnc2c(N)ncnc21
InChIInChI=1S/C15H21N5O2/c1-3-9-11-14(22-15(9,4-2)5-6-21-11)20-8-19-10-12(16)17-7-18-13(10)20/h7-9,11,14H,3-6H2,1-2H3,(H2,16,17,18)/t9-,11?,14-,15+/m1/s1
InChIKeyODTNQMMBQAWKJN-ZSEYQKITSA-N
XLogP1.90
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-[(5S,7R,8R)-5,8-diethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine with MolForge

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Related Compounds

9-[(5R)-8-methoxy-5-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine
CID 134232043
9-[(5S,7R)-5-ethyl-8-[hydroxy(methoxy)phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine
CID 88951944
9-[(3aR,5R,6S)-6-methoxy-3a-(methoxymethyl)-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-yl]purin-6-amine
CID 59133676
(7R)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)spiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-7-ol
CID 146600997
(1R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
CID 164664901
[(1S,3R,7R)-3-(6-aminopurin-9-yl)-7-tert-butyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
CID 155640394
(1S,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-4-ol
CID 11425524
[(1S)-3-(6-aminopurin-9-yl)-7-methoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-1-yl]methanol
CID 166979998
9-[(1R,3R,7R)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine
CID 158745097
[[(1R,3R)-3-(6-aminopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 126639500
[(1S,3R)-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
CID 162781865
[(4S,6aS)-6-(6-aminopurin-9-yl)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-yl]methanol
CID 164935277

Frequently Asked Questions

What is the IUPAC name of 9-[(5S,7R,8R)-5,8-diethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine?
The IUPAC name of 9-[(5S,7R,8R)-5,8-diethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine (CID 58159391) is 9-[(5S,7R,8R)-5,8-diethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine.
What is the SMILES notation for 9-[(5S,7R,8R)-5,8-diethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine?
The canonical SMILES for 9-[(5S,7R,8R)-5,8-diethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine is CC[C@@H]1C2OCC[C@]1(CC)O[C@H]2n1cnc2c(N)ncnc21.
What is the InChIKey of 9-[(5S,7R,8R)-5,8-diethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine?
The InChIKey is ODTNQMMBQAWKJN-ZSEYQKITSA-N. The full InChI is InChI=1S/C15H21N5O2/c1-3-9-11-14(22-15(9,4-2)5-6-21-11)20-8-19-10-12(16)17-7-18-13(10)20/h7-9,11,14H,3-6H2,1-2H3,(H2,16,17,18)/t9-,11?,14-,15+/m1/s1.
What are the key properties of 9-[(5S,7R,8R)-5,8-diethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine?
9-[(5S,7R,8R)-5,8-diethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine has a molecular weight of 303.37 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(5S,7R,8R)-5,8-diethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine is sourced from PubChem (CID 58159391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).