2-[3-(6-amino-2-fluoropurin-9-yl)-1-hydroxyprop-2-ynyl]oxolan-3-ol

C12H12FN5O3 — CID 177255435

IUPAC2-[3-(6-amino-2-fluoropurin-9-yl)-1-hydroxyprop-2-ynyl]oxolan-3-ol
SMILESNc1nc(F)nc2c1ncn2C#CC(O)C1OCCC1O
InChIInChI=1S/C12H12FN5O3/c13-12-16-10(14)8-11(17-12)18(5-15-8)3-1-6(19)9-7(20)2-4-21-9/h5-7,9,19-20H,2,4H2,(H2,14,16,17)
InChIKeyXSCDIHFKKOOXNL-UHFFFAOYSA-N
MW293.26 g/mol
LogP-1.13
Rot. Bonds1

About 2-[3-(6-amino-2-fluoropurin-9-yl)-1-hydroxyprop-2-ynyl]oxolan-3-ol

2-[3-(6-amino-2-fluoropurin-9-yl)-1-hydroxyprop-2-ynyl]oxolan-3-ol (PubChem CID 177255435) has the molecular formula C12H12FN5O3 and a molecular weight of 293.26 g/mol. Its IUPAC name is 2-[3-(6-amino-2-fluoropurin-9-yl)-1-hydroxyprop-2-ynyl]oxolan-3-ol.

Molecular Properties

Compound Name2-[3-(6-amino-2-fluoropurin-9-yl)-1-hydroxyprop-2-ynyl]oxolan-3-ol
PubChem CID177255435
Molecular FormulaC12H12FN5O3
Molecular Weight293.26 g/mol
Exact Mass293.09
IUPAC Name2-[3-(6-amino-2-fluoropurin-9-yl)-1-hydroxyprop-2-ynyl]oxolan-3-ol
SMILESNc1nc(F)nc2c1ncn2C#CC(O)C1OCCC1O
InChIInChI=1S/C12H12FN5O3/c13-12-16-10(14)8-11(17-12)18(5-15-8)3-1-6(19)9-7(20)2-4-21-9/h5-7,9,19-20H,2,4H2,(H2,14,16,17)
InChIKeyXSCDIHFKKOOXNL-UHFFFAOYSA-N
XLogP-1.13
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4R)-3-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]-trihydroxyphosphanium
CID 91146638
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
[(3R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-fluorooxolan-3-yl]methanol
CID 70294458
[(2S)-5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methanol
CID 153392880
[(2R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methanol
CID 164595382
(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 24763960
(2R,3S)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 137434563
[(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
CID 170212867
(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(1-fluoroethyl)-2-(hydroxymethyl)oxolan-3-ol
CID 169213006

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-amino-2-fluoropurin-9-yl)-1-hydroxyprop-2-ynyl]oxolan-3-ol?
The IUPAC name of 2-[3-(6-amino-2-fluoropurin-9-yl)-1-hydroxyprop-2-ynyl]oxolan-3-ol (CID 177255435) is 2-[3-(6-amino-2-fluoropurin-9-yl)-1-hydroxyprop-2-ynyl]oxolan-3-ol.
What is the SMILES notation for 2-[3-(6-amino-2-fluoropurin-9-yl)-1-hydroxyprop-2-ynyl]oxolan-3-ol?
The canonical SMILES for 2-[3-(6-amino-2-fluoropurin-9-yl)-1-hydroxyprop-2-ynyl]oxolan-3-ol is Nc1nc(F)nc2c1ncn2C#CC(O)C1OCCC1O.
What is the InChIKey of 2-[3-(6-amino-2-fluoropurin-9-yl)-1-hydroxyprop-2-ynyl]oxolan-3-ol?
The InChIKey is XSCDIHFKKOOXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5O3/c13-12-16-10(14)8-11(17-12)18(5-15-8)3-1-6(19)9-7(20)2-4-21-9/h5-7,9,19-20H,2,4H2,(H2,14,16,17).
What are the key properties of 2-[3-(6-amino-2-fluoropurin-9-yl)-1-hydroxyprop-2-ynyl]oxolan-3-ol?
2-[3-(6-amino-2-fluoropurin-9-yl)-1-hydroxyprop-2-ynyl]oxolan-3-ol has a molecular weight of 293.26 g/mol, XLogP of -1.13, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-amino-2-fluoropurin-9-yl)-1-hydroxyprop-2-ynyl]oxolan-3-ol is sourced from PubChem (CID 177255435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).