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

C11H13N5O5 — CID 135752493

IUPAC2-amino-9-[7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2C2OC3(CO)COC2C3O)c(=O)[nH]1
InChIInChI=1S/C11H13N5O5/c12-10-14-7-4(8(19)15-10)13-3-16(7)9-5-6(18)11(1-17,21-9)2-20-5/h3,5-6,9,17-18H,1-2H2,(H3,12,14,15,19)
InChIKeyOZVMOEUWPMYRQU-UHFFFAOYSA-N
MW295.26 g/mol
LogP-2.28
Rot. Bonds2

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

2-amino-9-[7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one (PubChem CID 135752493) has the molecular formula C11H13N5O5 and a molecular weight of 295.26 g/mol. Its IUPAC name is 2-amino-9-[7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
PubChem CID135752493
Molecular FormulaC11H13N5O5
Molecular Weight295.26 g/mol
Exact Mass295.09
IUPAC Name2-amino-9-[7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2C2OC3(CO)COC2C3O)c(=O)[nH]1
InChIInChI=1S/C11H13N5O5/c12-10-14-7-4(8(19)15-10)13-3-16(7)9-5-6(18)11(1-17,21-9)2-20-5/h3,5-6,9,17-18H,1-2H2,(H3,12,14,15,19)
InChIKeyOZVMOEUWPMYRQU-UHFFFAOYSA-N
XLogP-2.28
TPSA148.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 5-2.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

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-[(1R)-1-(2,2-dimethylbutyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 146619185
2-amino-9-[8-hydroxy-5-(hydroxymethyl)-3,6-dioxabicyclo[3.2.1]octan-7-yl]-1H-purin-6-one
CID 135623857
[[(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
[[(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
(1R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
CID 164664901
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
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-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135509825
[(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-[(1R,3R,4R,5S)-4,5,6-trihydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-1H-purin-6-one
CID 163986255

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one (CID 135752493) is 2-amino-9-[7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one is Nc1nc2c(ncn2C2OC3(CO)COC2C3O)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one?
The InChIKey is OZVMOEUWPMYRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O5/c12-10-14-7-4(8(19)15-10)13-3-16(7)9-5-6(18)11(1-17,21-9)2-20-5/h3,5-6,9,17-18H,1-2H2,(H3,12,14,15,19).
What are the key properties of 2-amino-9-[7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one?
2-amino-9-[7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one has a molecular weight of 295.26 g/mol, XLogP of -2.28, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one is sourced from PubChem (CID 135752493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).