6-(4-aminothieno[3,4-d]pyrimidin-7-yl)-5-fluoro-3-(hydroxymethyl)-4-methyl-2-oxabicyclo[3.1.0]hexan-4-ol

C13H14FN3O3S — CID 90777299

IUPAC6-(4-aminothieno[3,4-d]pyrimidin-7-yl)-5-fluoro-3-(hydroxymethyl)-4-methyl-2-oxabicyclo[3.1.0]hexan-4-ol
SMILESCC1(O)C(CO)OC2C(c3scc4c(N)ncnc34)C21F
InChIInChI=1S/C13H14FN3O3S/c1-12(19)6(2-18)20-10-7(13(10,12)14)9-8-5(3-21-9)11(15)17-4-16-8/h3-4,6-7,10,18-19H,2H2,1H3,(H2,15,16,17)
InChIKeyJWCLVJIBIYBCHM-UHFFFAOYSA-N
MW311.34 g/mol
LogP0.59
Rot. Bonds2

About 6-(4-aminothieno[3,4-d]pyrimidin-7-yl)-5-fluoro-3-(hydroxymethyl)-4-methyl-2-oxabicyclo[3.1.0]hexan-4-ol

6-(4-aminothieno[3,4-d]pyrimidin-7-yl)-5-fluoro-3-(hydroxymethyl)-4-methyl-2-oxabicyclo[3.1.0]hexan-4-ol (PubChem CID 90777299) has the molecular formula C13H14FN3O3S and a molecular weight of 311.34 g/mol. Its IUPAC name is 6-(4-aminothieno[3,4-d]pyrimidin-7-yl)-5-fluoro-3-(hydroxymethyl)-4-methyl-2-oxabicyclo[3.1.0]hexan-4-ol.

Molecular Properties

Compound Name6-(4-aminothieno[3,4-d]pyrimidin-7-yl)-5-fluoro-3-(hydroxymethyl)-4-methyl-2-oxabicyclo[3.1.0]hexan-4-ol
PubChem CID90777299
Molecular FormulaC13H14FN3O3S
Molecular Weight311.34 g/mol
Exact Mass311.07
IUPAC Name6-(4-aminothieno[3,4-d]pyrimidin-7-yl)-5-fluoro-3-(hydroxymethyl)-4-methyl-2-oxabicyclo[3.1.0]hexan-4-ol
SMILESCC1(O)C(CO)OC2C(c3scc4c(N)ncnc34)C21F
InChIInChI=1S/C13H14FN3O3S/c1-12(19)6(2-18)20-10-7(13(10,12)14)9-8-5(3-21-9)11(15)17-4-16-8/h3-4,6-7,10,18-19H,2H2,1H3,(H2,15,16,17)
InChIKeyJWCLVJIBIYBCHM-UHFFFAOYSA-N
XLogP0.59
TPSA101.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-aminothieno[3,4-d]pyrimidin-7-yl)-5-fluoro-3-(hydroxymethyl)-4-methyl-2-oxabicyclo[3.1.0]hexan-4-ol?
The IUPAC name of 6-(4-aminothieno[3,4-d]pyrimidin-7-yl)-5-fluoro-3-(hydroxymethyl)-4-methyl-2-oxabicyclo[3.1.0]hexan-4-ol (CID 90777299) is 6-(4-aminothieno[3,4-d]pyrimidin-7-yl)-5-fluoro-3-(hydroxymethyl)-4-methyl-2-oxabicyclo[3.1.0]hexan-4-ol.
What is the SMILES notation for 6-(4-aminothieno[3,4-d]pyrimidin-7-yl)-5-fluoro-3-(hydroxymethyl)-4-methyl-2-oxabicyclo[3.1.0]hexan-4-ol?
The canonical SMILES for 6-(4-aminothieno[3,4-d]pyrimidin-7-yl)-5-fluoro-3-(hydroxymethyl)-4-methyl-2-oxabicyclo[3.1.0]hexan-4-ol is CC1(O)C(CO)OC2C(c3scc4c(N)ncnc34)C21F.
What is the InChIKey of 6-(4-aminothieno[3,4-d]pyrimidin-7-yl)-5-fluoro-3-(hydroxymethyl)-4-methyl-2-oxabicyclo[3.1.0]hexan-4-ol?
The InChIKey is JWCLVJIBIYBCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3S/c1-12(19)6(2-18)20-10-7(13(10,12)14)9-8-5(3-21-9)11(15)17-4-16-8/h3-4,6-7,10,18-19H,2H2,1H3,(H2,15,16,17).
What are the key properties of 6-(4-aminothieno[3,4-d]pyrimidin-7-yl)-5-fluoro-3-(hydroxymethyl)-4-methyl-2-oxabicyclo[3.1.0]hexan-4-ol?
6-(4-aminothieno[3,4-d]pyrimidin-7-yl)-5-fluoro-3-(hydroxymethyl)-4-methyl-2-oxabicyclo[3.1.0]hexan-4-ol has a molecular weight of 311.34 g/mol, XLogP of 0.59, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminothieno[3,4-d]pyrimidin-7-yl)-5-fluoro-3-(hydroxymethyl)-4-methyl-2-oxabicyclo[3.1.0]hexan-4-ol is sourced from PubChem (CID 90777299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).