(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

C13H11FN4O3 — CID 131965832

IUPAC(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
SMILESC#C[C@]12O[C@@H](n3cc(F)c4c(N)ncnc43)C[C@@]1(O)C2O
InChIInChI=1S/C13H11FN4O3/c1-2-13-11(19)12(13,20)3-7(21-13)18-4-6(14)8-9(15)16-5-17-10(8)18/h1,4-5,7,11,19-20H,3H2,(H2,15,16,17)/t7-,11?,12-,13-/m1/s1
InChIKeyRODMRQUTCPRGOM-GAZQIFSUSA-N
MW290.25 g/mol
LogP-0.45
Rot. Bonds1

About (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

(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 (PubChem CID 131965832) has the molecular formula C13H11FN4O3 and a molecular weight of 290.25 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131965832
Molecular FormulaC13H11FN4O3
Molecular Weight290.25 g/mol
Exact Mass290.08
IUPAC Name(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
SMILESC#C[C@]12O[C@@H](n3cc(F)c4c(N)ncnc43)C[C@@]1(O)C2O
InChIInChI=1S/C13H11FN4O3/c1-2-13-11(19)12(13,20)3-7(21-13)18-4-6(14)8-9(15)16-5-17-10(8)18/h1,4-5,7,11,19-20H,3H2,(H2,15,16,17)/t7-,11?,12-,13-/m1/s1
InChIKeyRODMRQUTCPRGOM-GAZQIFSUSA-N
XLogP-0.45
TPSA106.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyloxolan-3-one
CID 123558241
5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 72614501
(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
(1R,3R,5R)-3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-1-ethynyl-2-oxabicyclo[3.1.0]hexane-5,6-diol
CID 131965860
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
[[5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123855611
(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
[[(2S,3S,4R,5R)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 138702574

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#C[C@]12O[C@@H](n3cc(F)c4c(N)ncnc43)C[C@@]1(O)C2O.
What is the InChIKey of (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?
The InChIKey is RODMRQUTCPRGOM-GAZQIFSUSA-N. The full InChI is InChI=1S/C13H11FN4O3/c1-2-13-11(19)12(13,20)3-7(21-13)18-4-6(14)8-9(15)16-5-17-10(8)18/h1,4-5,7,11,19-20H,3H2,(H2,15,16,17)/t7-,11?,12-,13-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 290.25 g/mol, XLogP of -0.45, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131965832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).