5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-4-methyl-2-(oxiran-2-yl)oxolan-3-ol

C13H14FN3O3S — CID 90993429

IUPAC5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-4-methyl-2-(oxiran-2-yl)oxolan-3-ol
SMILESCC1(F)C(c2scc3c(N)ncnc23)OC(C2CO2)C1O
InChIInChI=1S/C13H14FN3O3S/c1-13(14)10(18)8(6-2-19-6)20-11(13)9-7-5(3-21-9)12(15)17-4-16-7/h3-4,6,8,10-11,18H,2H2,1H3,(H2,15,16,17)
InChIKeyGCBDHKXSHYBYPQ-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.20
Rot. Bonds2

About 5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-4-methyl-2-(oxiran-2-yl)oxolan-3-ol

5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-4-methyl-2-(oxiran-2-yl)oxolan-3-ol (PubChem CID 90993429) has the molecular formula C13H14FN3O3S and a molecular weight of 311.34 g/mol. Its IUPAC name is 5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-4-methyl-2-(oxiran-2-yl)oxolan-3-ol.

Molecular Properties

Compound Name5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-4-methyl-2-(oxiran-2-yl)oxolan-3-ol
PubChem CID90993429
Molecular FormulaC13H14FN3O3S
Molecular Weight311.34 g/mol
Exact Mass311.07
IUPAC Name5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-4-methyl-2-(oxiran-2-yl)oxolan-3-ol
SMILESCC1(F)C(c2scc3c(N)ncnc23)OC(C2CO2)C1O
InChIInChI=1S/C13H14FN3O3S/c1-13(14)10(18)8(6-2-19-6)20-11(13)9-7-5(3-21-9)12(15)17-4-16-7/h3-4,6,8,10-11,18H,2H2,1H3,(H2,15,16,17)
InChIKeyGCBDHKXSHYBYPQ-UHFFFAOYSA-N
XLogP1.20
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-4-methyl-2-(oxiran-2-yl)oxolan-3-ol?
The IUPAC name of 5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-4-methyl-2-(oxiran-2-yl)oxolan-3-ol (CID 90993429) is 5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-4-methyl-2-(oxiran-2-yl)oxolan-3-ol.
What is the SMILES notation for 5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-4-methyl-2-(oxiran-2-yl)oxolan-3-ol?
The canonical SMILES for 5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-4-methyl-2-(oxiran-2-yl)oxolan-3-ol is CC1(F)C(c2scc3c(N)ncnc23)OC(C2CO2)C1O.
What is the InChIKey of 5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-4-methyl-2-(oxiran-2-yl)oxolan-3-ol?
The InChIKey is GCBDHKXSHYBYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3S/c1-13(14)10(18)8(6-2-19-6)20-11(13)9-7-5(3-21-9)12(15)17-4-16-7/h3-4,6,8,10-11,18H,2H2,1H3,(H2,15,16,17).
What are the key properties of 5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-4-methyl-2-(oxiran-2-yl)oxolan-3-ol?
5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-4-methyl-2-(oxiran-2-yl)oxolan-3-ol has a molecular weight of 311.34 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-4-fluoro-4-methyl-2-(oxiran-2-yl)oxolan-3-ol is sourced from PubChem (CID 90993429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).