(2R,3R,4R,5R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4,5-dimethyloxolan-3-ol

C13H16FN3O3S — CID 46872847

IUPAC(2R,3R,4R,5R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4,5-dimethyloxolan-3-ol
SMILESC[C@@]1(c2scc3c(N)ncnc23)O[C@H](CO)[C@@H](O)[C@@]1(C)F
InChIInChI=1S/C13H16FN3O3S/c1-12(14)9(19)7(3-18)20-13(12,2)10-8-6(4-21-10)11(15)17-5-16-8/h4-5,7,9,18-19H,3H2,1-2H3,(H2,15,16,17)/t7-,9-,12-,13+/m1/s1
InChIKeyZHXBMLLEEKPHMX-HLXLPKMUSA-N
MW313.35 g/mol
LogP0.97
Rot. Bonds2

About (2R,3R,4R,5R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4,5-dimethyloxolan-3-ol

(2R,3R,4R,5R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4,5-dimethyloxolan-3-ol (PubChem CID 46872847) has the molecular formula C13H16FN3O3S and a molecular weight of 313.35 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4,5-dimethyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4,5-dimethyloxolan-3-ol
PubChem CID46872847
Molecular FormulaC13H16FN3O3S
Molecular Weight313.35 g/mol
Exact Mass313.09
IUPAC Name(2R,3R,4R,5R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4,5-dimethyloxolan-3-ol
SMILESC[C@@]1(c2scc3c(N)ncnc23)O[C@H](CO)[C@@H](O)[C@@]1(C)F
InChIInChI=1S/C13H16FN3O3S/c1-12(14)9(19)7(3-18)20-13(12,2)10-8-6(4-21-10)11(15)17-5-16-8/h4-5,7,9,18-19H,3H2,1-2H3,(H2,15,16,17)/t7-,9-,12-,13+/m1/s1
InChIKeyZHXBMLLEEKPHMX-HLXLPKMUSA-N
XLogP0.97
TPSA101.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4,5-dimethyloxolan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4,5-dimethyloxolan-3-ol (CID 46872847) is (2R,3R,4R,5R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4,5-dimethyloxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4,5-dimethyloxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4,5-dimethyloxolan-3-ol is C[C@@]1(c2scc3c(N)ncnc23)O[C@H](CO)[C@@H](O)[C@@]1(C)F.
What is the InChIKey of (2R,3R,4R,5R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4,5-dimethyloxolan-3-ol?
The InChIKey is ZHXBMLLEEKPHMX-HLXLPKMUSA-N. The full InChI is InChI=1S/C13H16FN3O3S/c1-12(14)9(19)7(3-18)20-13(12,2)10-8-6(4-21-10)11(15)17-5-16-8/h4-5,7,9,18-19H,3H2,1-2H3,(H2,15,16,17)/t7-,9-,12-,13+/m1/s1.
What are the key properties of (2R,3R,4R,5R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4,5-dimethyloxolan-3-ol?
(2R,3R,4R,5R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4,5-dimethyloxolan-3-ol has a molecular weight of 313.35 g/mol, XLogP of 0.97, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4,5-dimethyloxolan-3-ol is sourced from PubChem (CID 46872847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).