[(2S,4R,5R)-5-(6-aminopurin-9-yl)-2-(chloromethyl)-4-fluorooxolan-2-yl]methanol

C11H13ClFN5O2 — CID 144766812

IUPAC[(2S,4R,5R)-5-(6-aminopurin-9-yl)-2-(chloromethyl)-4-fluorooxolan-2-yl]methanol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@@](CO)(CCl)C[C@H]1F
InChIInChI=1S/C11H13ClFN5O2/c12-2-11(3-19)1-6(13)10(20-11)18-5-17-7-8(14)15-4-16-9(7)18/h4-6,10,19H,1-3H2,(H2,14,15,16)/t6-,10-,11-/m1/s1
InChIKeyCEOOJIBJFQOMHF-DIMCTHFVSA-N
MW301.71 g/mol
LogP0.64
Rot. Bonds3

About [(2S,4R,5R)-5-(6-aminopurin-9-yl)-2-(chloromethyl)-4-fluorooxolan-2-yl]methanol

[(2S,4R,5R)-5-(6-aminopurin-9-yl)-2-(chloromethyl)-4-fluorooxolan-2-yl]methanol (PubChem CID 144766812) has the molecular formula C11H13ClFN5O2 and a molecular weight of 301.71 g/mol. Its IUPAC name is [(2S,4R,5R)-5-(6-aminopurin-9-yl)-2-(chloromethyl)-4-fluorooxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4R,5R)-5-(6-aminopurin-9-yl)-2-(chloromethyl)-4-fluorooxolan-2-yl]methanol
PubChem CID144766812
Molecular FormulaC11H13ClFN5O2
Molecular Weight301.71 g/mol
Exact Mass301.07
IUPAC Name[(2S,4R,5R)-5-(6-aminopurin-9-yl)-2-(chloromethyl)-4-fluorooxolan-2-yl]methanol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@@](CO)(CCl)C[C@H]1F
InChIInChI=1S/C11H13ClFN5O2/c12-2-11(3-19)1-6(13)10(20-11)18-5-17-7-8(14)15-4-16-9(7)18/h4-6,10,19H,1-3H2,(H2,14,15,16)/t6-,10-,11-/m1/s1
InChIKeyCEOOJIBJFQOMHF-DIMCTHFVSA-N
XLogP0.64
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.71
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1S,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-4-ol
CID 11425524
[(1S,3R)-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
CID 162781865
(5R)-5-(6-aminopurin-9-yl)-2,2-bis(hydroxymethyl)oxolane-3,4-diol
CID 57078975
(1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol
CID 163916891
(7R)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)spiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-7-ol
CID 146600997
[5-(6-aminopurin-9-yl)-3-(hydroxymethyl)oxolan-3-yl]methanol
CID 11630346
[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3-deuterio-4-fluorooxolan-2-yl]methanol
CID 10858004
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 21147838
(1R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
CID 164664901
(3R,4R)-6-(6-aminopurin-9-yl)-3-(hydroxymethyl)-5-oxaspiro[3.4]octane-7,8-diol
CID 155408841
(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile
CID 58013914
(2R,3S,4R)-5-(6-aminopurin-9-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-2-methyloxolane-3,4-diol
CID 160504953

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-5-(6-aminopurin-9-yl)-2-(chloromethyl)-4-fluorooxolan-2-yl]methanol?
The IUPAC name of [(2S,4R,5R)-5-(6-aminopurin-9-yl)-2-(chloromethyl)-4-fluorooxolan-2-yl]methanol (CID 144766812) is [(2S,4R,5R)-5-(6-aminopurin-9-yl)-2-(chloromethyl)-4-fluorooxolan-2-yl]methanol.
What is the SMILES notation for [(2S,4R,5R)-5-(6-aminopurin-9-yl)-2-(chloromethyl)-4-fluorooxolan-2-yl]methanol?
The canonical SMILES for [(2S,4R,5R)-5-(6-aminopurin-9-yl)-2-(chloromethyl)-4-fluorooxolan-2-yl]methanol is Nc1ncnc2c1ncn2[C@@H]1O[C@@](CO)(CCl)C[C@H]1F.
What is the InChIKey of [(2S,4R,5R)-5-(6-aminopurin-9-yl)-2-(chloromethyl)-4-fluorooxolan-2-yl]methanol?
The InChIKey is CEOOJIBJFQOMHF-DIMCTHFVSA-N. The full InChI is InChI=1S/C11H13ClFN5O2/c12-2-11(3-19)1-6(13)10(20-11)18-5-17-7-8(14)15-4-16-9(7)18/h4-6,10,19H,1-3H2,(H2,14,15,16)/t6-,10-,11-/m1/s1.
What are the key properties of [(2S,4R,5R)-5-(6-aminopurin-9-yl)-2-(chloromethyl)-4-fluorooxolan-2-yl]methanol?
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-2-(chloromethyl)-4-fluorooxolan-2-yl]methanol has a molecular weight of 301.71 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-5-(6-aminopurin-9-yl)-2-(chloromethyl)-4-fluorooxolan-2-yl]methanol is sourced from PubChem (CID 144766812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).