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

C13H12FN5O4 — CID 144985511

IUPAC(1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-ethynyl-1-(fluoromethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol
SMILESC#C[C@]1(O)[C@H](n2cnc3c(N)ncnc32)O[C@]2(CF)C(O)[C@]21O
InChIInChI=1S/C13H12FN5O4/c1-2-11(21)10(23-12(3-14)9(20)13(11,12)22)19-5-18-6-7(15)16-4-17-8(6)19/h1,4-5,9-10,20-22H,3H2,(H2,15,16,17)/t9?,10-,11+,12-,13-/m1/s1
InChIKeyDPTOUSFGGDOFPA-ZLOUSURVSA-N
MW321.27 g/mol
LogP-1.88
Rot. Bonds2

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

(1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-ethynyl-1-(fluoromethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol (PubChem CID 144985511) has the molecular formula C13H12FN5O4 and a molecular weight of 321.27 g/mol. Its IUPAC name is (1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-ethynyl-1-(fluoromethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol.

Molecular Properties

Compound Name(1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-ethynyl-1-(fluoromethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol
PubChem CID144985511
Molecular FormulaC13H12FN5O4
Molecular Weight321.27 g/mol
Exact Mass321.09
IUPAC Name(1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-ethynyl-1-(fluoromethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol
SMILESC#C[C@]1(O)[C@H](n2cnc3c(N)ncnc32)O[C@]2(CF)C(O)[C@]21O
InChIInChI=1S/C13H12FN5O4/c1-2-11(21)10(23-12(3-14)9(20)13(11,12)22)19-5-18-6-7(15)16-4-17-8(6)19/h1,4-5,9-10,20-22H,3H2,(H2,15,16,17)/t9?,10-,11+,12-,13-/m1/s1
InChIKeyDPTOUSFGGDOFPA-ZLOUSURVSA-N
XLogP-1.88
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 5-1.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

[(1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-4-ethynyl-1-(fluoromethyl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 129150005
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(methoxymethyl)-2-methyloxolane-3,4-diol
CID 144766649
[[(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,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 11644920
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 21147838
(1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol
CID 163916891
3-(6-aminopurin-9-yl)-4-(2-fluoroethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol
CID 123831526
[5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4,4-difluorooxolan-2-yl]methanol
CID 144900246
(2R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
CID 59968635
2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol
CID 21345095
(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

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-ethynyl-1-(fluoromethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol?
The IUPAC name of (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) is (1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-ethynyl-1-(fluoromethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol.
What is the SMILES notation for (1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-ethynyl-1-(fluoromethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol?
The canonical SMILES for (1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-ethynyl-1-(fluoromethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol is C#C[C@]1(O)[C@H](n2cnc3c(N)ncnc32)O[C@]2(CF)C(O)[C@]21O.
What is the InChIKey of (1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-ethynyl-1-(fluoromethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol?
The InChIKey is DPTOUSFGGDOFPA-ZLOUSURVSA-N. The full InChI is InChI=1S/C13H12FN5O4/c1-2-11(21)10(23-12(3-14)9(20)13(11,12)22)19-5-18-6-7(15)16-4-17-8(6)19/h1,4-5,9-10,20-22H,3H2,(H2,15,16,17)/t9?,10-,11+,12-,13-/m1/s1.
What are the key properties of (1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-ethynyl-1-(fluoromethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol?
(1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-ethynyl-1-(fluoromethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol has a molecular weight of 321.27 g/mol, XLogP of -1.88, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-ethynyl-1-(fluoromethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol is sourced from PubChem (CID 144985511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).