(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol

C12H12FN5O4 — CID 24763960

IUPAC(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
SMILESC#C[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(N)nc(F)nc32)[C@@H]1O
InChIInChI=1S/C12H12FN5O4/c1-2-12(21)5(3-19)22-10(7(12)20)18-4-15-6-8(14)16-11(13)17-9(6)18/h1,4-5,7,10,19-21H,3H2,(H2,14,16,17)/t5-,7+,10-,12-/m1/s1
InChIKeyYYPKCOUKRGIGGT-OEBFKYMWSA-N
MW309.26 g/mol
LogP-1.84
Rot. Bonds2

About (2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol

(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 24763960) has the molecular formula C12H12FN5O4 and a molecular weight of 309.26 g/mol. Its IUPAC name is (2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
PubChem CID24763960
Molecular FormulaC12H12FN5O4
Molecular Weight309.26 g/mol
Exact Mass309.09
IUPAC Name(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
SMILESC#C[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(N)nc(F)nc32)[C@@H]1O
InChIInChI=1S/C12H12FN5O4/c1-2-12(21)5(3-19)22-10(7(12)20)18-4-15-6-8(14)16-11(13)17-9(6)18/h1,4-5,7,10,19-21H,3H2,(H2,14,16,17)/t5-,7+,10-,12-/m1/s1
InChIKeyYYPKCOUKRGIGGT-OEBFKYMWSA-N
XLogP-1.84
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.26
LogP ≤ 5-1.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 142617659
2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 154716223
(2R,3R,4R,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46936980
(2R,3R,4S,5R)-2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11150286
(3S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 171699513
[(1R,2R,4R,5R)-4-(6-amino-2-fluoropurin-9-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
CID 102084711
(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58233823
2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanoic acid
CID 146282824
(2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
CID 175069794
acetylene;[5-(6-amino-2-fluoropurin-9-yl)-2,5-dihydrofuran-2-yl]methanol
CID 163227449
[(2R,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-ethynyl-2H-furan-5-yl]methanol
CID 6483435
[(2R,5S)-5-(6-amino-2-fluoropurin-9-yl)-2,5-dihydrofuran-2-yl]methanol
CID 15172904

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol (CID 24763960) is (2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol is C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(N)nc(F)nc32)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is YYPKCOUKRGIGGT-OEBFKYMWSA-N. The full InChI is InChI=1S/C12H12FN5O4/c1-2-12(21)5(3-19)22-10(7(12)20)18-4-15-6-8(14)16-11(13)17-9(6)18/h1,4-5,7,10,19-21H,3H2,(H2,14,16,17)/t5-,7+,10-,12-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol?
(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 309.26 g/mol, XLogP of -1.84, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 24763960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).