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

C12H14FN3O3S — CID 46872602

IUPAC(2R,3R,4R,5R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESC[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1c1scc2c(N)ncnc12
InChIInChI=1S/C12H14FN3O3S/c1-12(13)9(18)6(2-17)19-10(12)8-7-5(3-20-8)11(14)16-4-15-7/h3-4,6,9-10,17-18H,2H2,1H3,(H2,14,15,16)/t6-,9-,10+,12-/m1/s1
InChIKeyHYUBUAJSVPTGNV-NUBDZMHLSA-N
MW299.33 g/mol
LogP0.79
Rot. Bonds2

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

(2R,3R,4R,5R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol (PubChem CID 46872602) has the molecular formula C12H14FN3O3S and a molecular weight of 299.33 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
PubChem CID46872602
Molecular FormulaC12H14FN3O3S
Molecular Weight299.33 g/mol
Exact Mass299.07
IUPAC Name(2R,3R,4R,5R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESC[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1c1scc2c(N)ncnc12
InChIInChI=1S/C12H14FN3O3S/c1-12(13)9(18)6(2-17)19-10(12)8-7-5(3-20-8)11(14)16-4-15-7/h3-4,6,9-10,17-18H,2H2,1H3,(H2,14,15,16)/t6-,9-,10+,12-/m1/s1
InChIKeyHYUBUAJSVPTGNV-NUBDZMHLSA-N
XLogP0.79
TPSA101.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.79
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-methyloxolan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol (CID 46872602) is (2R,3R,4R,5R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-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-methyloxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol is C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1c1scc2c(N)ncnc12.
What is the InChIKey of (2R,3R,4R,5R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The InChIKey is HYUBUAJSVPTGNV-NUBDZMHLSA-N. The full InChI is InChI=1S/C12H14FN3O3S/c1-12(13)9(18)6(2-17)19-10(12)8-7-5(3-20-8)11(14)16-4-15-7/h3-4,6,9-10,17-18H,2H2,1H3,(H2,14,15,16)/t6-,9-,10+,12-/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-methyloxolan-3-ol?
(2R,3R,4R,5R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol has a molecular weight of 299.33 g/mol, XLogP of 0.79, 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-methyloxolan-3-ol is sourced from PubChem (CID 46872602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).