3-(6-aminopurin-9-yl)-4-(2-fluoroethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol

C12H14FN5O4 — CID 123831526

IUPAC3-(6-aminopurin-9-yl)-4-(2-fluoroethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol
SMILESNc1ncnc2c1ncn2C1OC2C(O)C2(O)C1(O)CCF
InChIInChI=1S/C12H14FN5O4/c13-2-1-11(20)10(22-7-6(19)12(7,11)21)18-4-17-5-8(14)15-3-16-9(5)18/h3-4,6-7,10,19-21H,1-2H2,(H2,14,15,16)
InChIKeyRXHRVNLEGGLWCO-UHFFFAOYSA-N
MW311.27 g/mol
LogP-1.50
Rot. Bonds3

About 3-(6-aminopurin-9-yl)-4-(2-fluoroethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol

3-(6-aminopurin-9-yl)-4-(2-fluoroethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol (PubChem CID 123831526) has the molecular formula C12H14FN5O4 and a molecular weight of 311.27 g/mol. Its IUPAC name is 3-(6-aminopurin-9-yl)-4-(2-fluoroethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol.

Molecular Properties

Compound Name3-(6-aminopurin-9-yl)-4-(2-fluoroethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol
PubChem CID123831526
Molecular FormulaC12H14FN5O4
Molecular Weight311.27 g/mol
Exact Mass311.10
IUPAC Name3-(6-aminopurin-9-yl)-4-(2-fluoroethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol
SMILESNc1ncnc2c1ncn2C1OC2C(O)C2(O)C1(O)CCF
InChIInChI=1S/C12H14FN5O4/c13-2-1-11(20)10(22-7-6(19)12(7,11)21)18-4-17-5-8(14)15-3-16-9(5)18/h3-4,6-7,10,19-21H,1-2H2,(H2,14,15,16)
InChIKeyRXHRVNLEGGLWCO-UHFFFAOYSA-N
XLogP-1.50
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 5-1.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

(1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-methyl-2-oxabicyclo[3.1.0]hexane-4,5,6-triol
CID 160863617
(2R,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 11644920
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-trimethylsilyloxolane-3,4-diol
CID 175851034
(2R,4S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 59998679
(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 124554369
(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3,4-dipentyloxolane-3,4-diol
CID 70522706
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-3-(2-fluoroethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 126723628
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
(1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-ethynyl-1-(fluoromethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol
CID 144985511
(2R,3S,5R)-5-(aminomethyl)-2-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol
CID 21145488
[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
CID 146193214
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 176613109

Frequently Asked Questions

What is the IUPAC name of 3-(6-aminopurin-9-yl)-4-(2-fluoroethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol?
The IUPAC name of 3-(6-aminopurin-9-yl)-4-(2-fluoroethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol (CID 123831526) is 3-(6-aminopurin-9-yl)-4-(2-fluoroethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol.
What is the SMILES notation for 3-(6-aminopurin-9-yl)-4-(2-fluoroethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol?
The canonical SMILES for 3-(6-aminopurin-9-yl)-4-(2-fluoroethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol is Nc1ncnc2c1ncn2C1OC2C(O)C2(O)C1(O)CCF.
What is the InChIKey of 3-(6-aminopurin-9-yl)-4-(2-fluoroethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol?
The InChIKey is RXHRVNLEGGLWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5O4/c13-2-1-11(20)10(22-7-6(19)12(7,11)21)18-4-17-5-8(14)15-3-16-9(5)18/h3-4,6-7,10,19-21H,1-2H2,(H2,14,15,16).
What are the key properties of 3-(6-aminopurin-9-yl)-4-(2-fluoroethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol?
3-(6-aminopurin-9-yl)-4-(2-fluoroethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol has a molecular weight of 311.27 g/mol, XLogP of -1.50, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-aminopurin-9-yl)-4-(2-fluoroethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol is sourced from PubChem (CID 123831526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).