(2R,3R,4R,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile

C13H13FN4O3S — CID 46872723

IUPAC(2R,3R,4R,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile
SMILESC[C@@]1(F)[C@H](O)[C@@H](CO)O[C@@]1(C#N)c1scc2c(N)ncnc12
InChIInChI=1S/C13H13FN4O3S/c1-12(14)9(20)7(2-19)21-13(12,4-15)10-8-6(3-22-10)11(16)18-5-17-8/h3,5,7,9,19-20H,2H2,1H3,(H2,16,17,18)/t7-,9-,12-,13+/m1/s1
InChIKeyCOZPVPMJIODEPU-HLXLPKMUSA-N
MW324.34 g/mol
LogP0.47
Rot. Bonds2

About (2R,3R,4R,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile

(2R,3R,4R,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile (PubChem CID 46872723) has the molecular formula C13H13FN4O3S and a molecular weight of 324.34 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile
PubChem CID46872723
Molecular FormulaC13H13FN4O3S
Molecular Weight324.34 g/mol
Exact Mass324.07
IUPAC Name(2R,3R,4R,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile
SMILESC[C@@]1(F)[C@H](O)[C@@H](CO)O[C@@]1(C#N)c1scc2c(N)ncnc12
InChIInChI=1S/C13H13FN4O3S/c1-12(14)9(20)7(2-19)21-13(12,4-15)10-8-6(3-22-10)11(16)18-5-17-8/h3,5,7,9,19-20H,2H2,1H3,(H2,16,17,18)/t7-,9-,12-,13+/m1/s1
InChIKeyCOZPVPMJIODEPU-HLXLPKMUSA-N
XLogP0.47
TPSA125.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile?
The IUPAC name of (2R,3R,4R,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile (CID 46872723) is (2R,3R,4R,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile.
What is the SMILES notation for (2R,3R,4R,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile?
The canonical SMILES for (2R,3R,4R,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile is C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@@]1(C#N)c1scc2c(N)ncnc12.
What is the InChIKey of (2R,3R,4R,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile?
The InChIKey is COZPVPMJIODEPU-HLXLPKMUSA-N. The full InChI is InChI=1S/C13H13FN4O3S/c1-12(14)9(20)7(2-19)21-13(12,4-15)10-8-6(3-22-10)11(16)18-5-17-8/h3,5,7,9,19-20H,2H2,1H3,(H2,16,17,18)/t7-,9-,12-,13+/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile?
(2R,3R,4R,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile has a molecular weight of 324.34 g/mol, XLogP of 0.47, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile is sourced from PubChem (CID 46872723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).