(1R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol

C11H13N5O4 — CID 164664901

IUPAC(1R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
SMILESNc1ncnc2c1ncn2C1O[C@]2(CO)CO[C@@H]1[C@@H]2O
InChIInChI=1S/C11H13N5O4/c12-8-5-9(14-3-13-8)16(4-15-5)10-6-7(18)11(1-17,20-10)2-19-6/h3-4,6-7,10,17-18H,1-2H2,(H2,12,13,14)/t6-,7+,10?,11-/m1/s1
InChIKeyGHKDRNDFVCEETA-FHAWUSBBSA-N
MW279.26 g/mol
LogP-1.57
Rot. Bonds2

About (1R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol

(1R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol (PubChem CID 164664901) has the molecular formula C11H13N5O4 and a molecular weight of 279.26 g/mol. Its IUPAC name is (1R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol.

Molecular Properties

Compound Name(1R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
PubChem CID164664901
Molecular FormulaC11H13N5O4
Molecular Weight279.26 g/mol
Exact Mass279.10
IUPAC Name(1R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
SMILESNc1ncnc2c1ncn2C1O[C@]2(CO)CO[C@@H]1[C@@H]2O
InChIInChI=1S/C11H13N5O4/c12-8-5-9(14-3-13-8)16(4-15-5)10-6-7(18)11(1-17,20-10)2-19-6/h3-4,6-7,10,17-18H,1-2H2,(H2,12,13,14)/t6-,7+,10?,11-/m1/s1
InChIKeyGHKDRNDFVCEETA-FHAWUSBBSA-N
XLogP-1.57
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 5-1.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[(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
(7R)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)spiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-7-ol
CID 146600997
[(1S,3R)-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
CID 162781865
2-amino-9-[7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 135752493
[3-(6-aminopurin-9-yl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]methanol
CID 19775067
[[(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
(5R)-5-(6-aminopurin-9-yl)-2,2-bis(hydroxymethyl)oxolane-3,4-diol
CID 57078975
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
(1S,3R,4R,7R)-1-(hydroxymethyl)-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-ol
CID 68558085
[[(1R,3R,4S,7S)-3-(6-aminopurin-9-yl)-7-fluoro-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90125328
[(1R,3R,4S)-3-(6-aminopurin-9-yl)-7-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid
CID 123868370

Frequently Asked Questions

What is the IUPAC name of (1R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
The IUPAC name of (1R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol (CID 164664901) is (1R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol.
What is the SMILES notation for (1R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
The canonical SMILES for (1R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol is Nc1ncnc2c1ncn2C1O[C@]2(CO)CO[C@@H]1[C@@H]2O.
What is the InChIKey of (1R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
The InChIKey is GHKDRNDFVCEETA-FHAWUSBBSA-N. The full InChI is InChI=1S/C11H13N5O4/c12-8-5-9(14-3-13-8)16(4-15-5)10-6-7(18)11(1-17,20-10)2-19-6/h3-4,6-7,10,17-18H,1-2H2,(H2,12,13,14)/t6-,7+,10?,11-/m1/s1.
What are the key properties of (1R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
(1R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol has a molecular weight of 279.26 g/mol, XLogP of -1.57, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol is sourced from PubChem (CID 164664901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).