(1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol

C11H13N5O5 — CID 163916891

IUPAC(1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@]2(CO)C(O)[C@]2(O)[C@H]1O
InChIInChI=1S/C11H13N5O5/c12-6-4-7(14-2-13-6)16(3-15-4)8-5(18)11(20)9(19)10(11,1-17)21-8/h2-3,5,8-9,17-20H,1H2,(H2,12,13,14)/t5-,8+,9?,10+,11+/m0/s1
InChIKeyQXAVQDXHXSEMRD-WXVPYLOESA-N
MW295.26 g/mol
LogP-2.87
Rot. Bonds2

About (1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol

(1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol (PubChem CID 163916891) has the molecular formula C11H13N5O5 and a molecular weight of 295.26 g/mol. Its IUPAC name is (1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol.

Molecular Properties

Compound Name(1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol
PubChem CID163916891
Molecular FormulaC11H13N5O5
Molecular Weight295.26 g/mol
Exact Mass295.09
IUPAC Name(1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@]2(CO)C(O)[C@]2(O)[C@H]1O
InChIInChI=1S/C11H13N5O5/c12-6-4-7(14-2-13-6)16(3-15-4)8-5(18)11(20)9(19)10(11,1-17)21-8/h2-3,5,8-9,17-20H,1H2,(H2,12,13,14)/t5-,8+,9?,10+,11+/m0/s1
InChIKeyQXAVQDXHXSEMRD-WXVPYLOESA-N
XLogP-2.87
TPSA159.77 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 5-2.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol with MolForge

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Related Compounds

(7R)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)spiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-7-ol
CID 146600997
(5R)-5-(6-aminopurin-9-yl)-2,2-bis(hydroxymethyl)oxolane-3,4-diol
CID 57078975
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
(1S,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-4-ol
CID 11425524
(1S,2S)-7-(6-aminopurin-9-yl)-8-oxatricyclo[3.3.0.01,4]octane-2,5,6-triol
CID 155408927
[(1S)-3-(6-aminopurin-9-yl)-7-methoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-1-yl]methanol
CID 166979998
(1R,2S,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylbicyclo[3.1.0]hexane-2,3-diol
CID 59157757
(1R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
CID 164664901
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 21147838
(2R,3S,4R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 59138443
5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 22677627
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 3009858

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol?
The IUPAC name of (1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol (CID 163916891) is (1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol.
What is the SMILES notation for (1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol?
The canonical SMILES for (1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol is Nc1ncnc2c1ncn2[C@@H]1O[C@]2(CO)C(O)[C@]2(O)[C@H]1O.
What is the InChIKey of (1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol?
The InChIKey is QXAVQDXHXSEMRD-WXVPYLOESA-N. The full InChI is InChI=1S/C11H13N5O5/c12-6-4-7(14-2-13-6)16(3-15-4)8-5(18)11(20)9(19)10(11,1-17)21-8/h2-3,5,8-9,17-20H,1H2,(H2,12,13,14)/t5-,8+,9?,10+,11+/m0/s1.
What are the key properties of (1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol?
(1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol has a molecular weight of 295.26 g/mol, XLogP of -2.87, 2 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol is sourced from PubChem (CID 163916891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).