2-amino-9-[(1R)-1-(2,2-dimethylbutyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one

C16H23N5O4 — CID 146619185

IUPAC2-amino-9-[(1R)-1-(2,2-dimethylbutyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
SMILESCCC(C)(C)C[C@]12COC(C(n3cnc4c(=O)[nH]c(N)nc43)O1)C2O
InChIInChI=1S/C16H23N5O4/c1-4-15(2,3)5-16-6-24-9(10(16)22)13(25-16)21-7-18-8-11(21)19-14(17)20-12(8)23/h7,9-10,13,22H,4-6H2,1-3H3,(H3,17,19,20,23)/t9?,10?,13?,16-/m1/s1
InChIKeyOIFAFLWLBBBKQQ-ADZBLMTNSA-N
MW349.39 g/mol
LogP0.56
Rot. Bonds4

About 2-amino-9-[(1R)-1-(2,2-dimethylbutyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one

2-amino-9-[(1R)-1-(2,2-dimethylbutyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one (PubChem CID 146619185) has the molecular formula C16H23N5O4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-amino-9-[(1R)-1-(2,2-dimethylbutyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1R)-1-(2,2-dimethylbutyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
PubChem CID146619185
Molecular FormulaC16H23N5O4
Molecular Weight349.39 g/mol
Exact Mass349.18
IUPAC Name2-amino-9-[(1R)-1-(2,2-dimethylbutyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
SMILESCCC(C)(C)C[C@]12COC(C(n3cnc4c(=O)[nH]c(N)nc43)O1)C2O
InChIInChI=1S/C16H23N5O4/c1-4-15(2,3)5-16-6-24-9(10(16)22)13(25-16)21-7-18-8-11(21)19-14(17)20-12(8)23/h7,9-10,13,22H,4-6H2,1-3H3,(H3,17,19,20,23)/t9?,10?,13?,16-/m1/s1
InChIKeyOIFAFLWLBBBKQQ-ADZBLMTNSA-N
XLogP0.56
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-9-[7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 135752493
2-amino-9-[(1S,3R,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 136608601
2-amino-9-[(1S,3R,4S)-1-(2,2-dimethylpropyl)-7-[(2-methylpropan-2-yl)oxy]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 136621847
2-amino-9-[(1S,3R,4R,7S)-1-(2,2-dimethylpropyl)-7-[(2-methylpropan-2-yl)oxy]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 158344429
[[(1R,3R,4S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl] phosphate
CID 162426572
2-amino-9-[(1S,3R)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 154009361
2-amino-9-[(1S,5S,7R)-8-methoxy-5-propyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]-1H-purin-6-one
CID 136994944
[[(1R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137043082
2-amino-9-[8-hydroxy-5-(hydroxymethyl)-3,6-dioxabicyclo[3.2.1]octan-7-yl]-1H-purin-6-one
CID 135623857
[(5S,7R)-7-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] dihydrogen phosphate
CID 174007229
[(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(1R,3R)-3-(6-aminopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate
CID 137149052
2-amino-9-[(5R,7R)-8-methoxy-5-(methoxymethyl)-3-methyl-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]-1H-purin-6-one
CID 162781908

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R)-1-(2,2-dimethylbutyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1R)-1-(2,2-dimethylbutyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one (CID 146619185) is 2-amino-9-[(1R)-1-(2,2-dimethylbutyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1R)-1-(2,2-dimethylbutyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1R)-1-(2,2-dimethylbutyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one is CCC(C)(C)C[C@]12COC(C(n3cnc4c(=O)[nH]c(N)nc43)O1)C2O.
What is the InChIKey of 2-amino-9-[(1R)-1-(2,2-dimethylbutyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one?
The InChIKey is OIFAFLWLBBBKQQ-ADZBLMTNSA-N. The full InChI is InChI=1S/C16H23N5O4/c1-4-15(2,3)5-16-6-24-9(10(16)22)13(25-16)21-7-18-8-11(21)19-14(17)20-12(8)23/h7,9-10,13,22H,4-6H2,1-3H3,(H3,17,19,20,23)/t9?,10?,13?,16-/m1/s1.
What are the key properties of 2-amino-9-[(1R)-1-(2,2-dimethylbutyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one?
2-amino-9-[(1R)-1-(2,2-dimethylbutyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one has a molecular weight of 349.39 g/mol, XLogP of 0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1R)-1-(2,2-dimethylbutyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one is sourced from PubChem (CID 146619185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).