5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyloxolan-3-one

C12H9FN4O2 — CID 123558241

IUPAC5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyloxolan-3-one
SMILESC#CC1OC(n2cc(F)c3c(N)ncnc32)CC1=O
InChIInChI=1S/C12H9FN4O2/c1-2-8-7(18)3-9(19-8)17-4-6(13)10-11(14)15-5-16-12(10)17/h1,4-5,8-9H,3H2,(H2,14,15,16)
InChIKeyDGYPRBMGGSOGCY-UHFFFAOYSA-N
MW260.23 g/mol
LogP0.64
Rot. Bonds1

About 5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyloxolan-3-one

5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyloxolan-3-one (PubChem CID 123558241) has the molecular formula C12H9FN4O2 and a molecular weight of 260.23 g/mol. Its IUPAC name is 5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyloxolan-3-one.

Molecular Properties

Compound Name5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyloxolan-3-one
PubChem CID123558241
Molecular FormulaC12H9FN4O2
Molecular Weight260.23 g/mol
Exact Mass260.07
IUPAC Name5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyloxolan-3-one
SMILESC#CC1OC(n2cc(F)c3c(N)ncnc32)CC1=O
InChIInChI=1S/C12H9FN4O2/c1-2-8-7(18)3-9(19-8)17-4-6(13)10-11(14)15-5-16-12(10)17/h1,4-5,8-9H,3H2,(H2,14,15,16)
InChIKeyDGYPRBMGGSOGCY-UHFFFAOYSA-N
XLogP0.64
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 72614501
(1R,3R,5R)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-1-ethynyl-2-oxabicyclo[3.1.0]hexane-5,6-diol
CID 131965832
(2R,3S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(2-deuterioethynyl)-2-(hydroxymethyl)oxolan-3-ol
CID 140899362
[[(2R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118392969
[5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol
CID 142559953
(3R,4R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethynyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 164603133
5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 73009197
(2R,3R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 90191232
(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde
CID 118409897
(2S,3S,4R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(hydroxy)methyl]oxolane-3,4-diol
CID 168792072
(2R,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde
CID 131965797
(2R,3S,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-azido-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 173482500

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyloxolan-3-one?
The IUPAC name of 5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyloxolan-3-one (CID 123558241) is 5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyloxolan-3-one.
What is the SMILES notation for 5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyloxolan-3-one?
The canonical SMILES for 5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyloxolan-3-one is C#CC1OC(n2cc(F)c3c(N)ncnc32)CC1=O.
What is the InChIKey of 5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyloxolan-3-one?
The InChIKey is DGYPRBMGGSOGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4O2/c1-2-8-7(18)3-9(19-8)17-4-6(13)10-11(14)15-5-16-12(10)17/h1,4-5,8-9H,3H2,(H2,14,15,16).
What are the key properties of 5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyloxolan-3-one?
5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyloxolan-3-one has a molecular weight of 260.23 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyloxolan-3-one is sourced from PubChem (CID 123558241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).