7-(4-ethyloxolan-3-yl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C14H17N3O3S — CID 175544054

IUPAC7-(4-ethyloxolan-3-yl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCC1COCC1n1c(C(=O)O)cc2cnc(SC)nc21
InChIInChI=1S/C14H17N3O3S/c1-3-8-6-20-7-11(8)17-10(13(18)19)4-9-5-15-14(21-2)16-12(9)17/h4-5,8,11H,3,6-7H2,1-2H3,(H,18,19)
InChIKeyMYXYXJUXJLJKEF-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.45
Rot. Bonds4

About 7-(4-ethyloxolan-3-yl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid

7-(4-ethyloxolan-3-yl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 175544054) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 7-(4-ethyloxolan-3-yl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name7-(4-ethyloxolan-3-yl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID175544054
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name7-(4-ethyloxolan-3-yl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCC1COCC1n1c(C(=O)O)cc2cnc(SC)nc21
InChIInChI=1S/C14H17N3O3S/c1-3-8-6-20-7-11(8)17-10(13(18)19)4-9-5-15-14(21-2)16-12(9)17/h4-5,8,11H,3,6-7H2,1-2H3,(H,18,19)
InChIKeyMYXYXJUXJLJKEF-UHFFFAOYSA-N
XLogP2.45
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-ethyloxolan-3-yl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 7-(4-ethyloxolan-3-yl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 175544054) is 7-(4-ethyloxolan-3-yl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 7-(4-ethyloxolan-3-yl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 7-(4-ethyloxolan-3-yl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid is CCC1COCC1n1c(C(=O)O)cc2cnc(SC)nc21.
What is the InChIKey of 7-(4-ethyloxolan-3-yl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is MYXYXJUXJLJKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-3-8-6-20-7-11(8)17-10(13(18)19)4-9-5-15-14(21-2)16-12(9)17/h4-5,8,11H,3,6-7H2,1-2H3,(H,18,19).
What are the key properties of 7-(4-ethyloxolan-3-yl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
7-(4-ethyloxolan-3-yl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 307.38 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-ethyloxolan-3-yl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 175544054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).