2-methylsulfanyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C8H7N3O3S — CID 135741830

IUPAC2-methylsulfanyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCSc1nc2[nH]c(C(=O)O)cc2c(=O)[nH]1
InChIInChI=1S/C8H7N3O3S/c1-15-8-10-5-3(6(12)11-8)2-4(9-5)7(13)14/h2H,1H3,(H,13,14)(H2,9,10,11,12)
InChIKeyMVWKFEUXXAYRDP-UHFFFAOYSA-N
MW225.23 g/mol
LogP0.67
Rot. Bonds2

About 2-methylsulfanyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylic acid

2-methylsulfanyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 135741830) has the molecular formula C8H7N3O3S and a molecular weight of 225.23 g/mol. Its IUPAC name is 2-methylsulfanyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfanyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID135741830
Molecular FormulaC8H7N3O3S
Molecular Weight225.23 g/mol
Exact Mass225.02
IUPAC Name2-methylsulfanyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCSc1nc2[nH]c(C(=O)O)cc2c(=O)[nH]1
InChIInChI=1S/C8H7N3O3S/c1-15-8-10-5-3(6(12)11-8)2-4(9-5)7(13)14/h2H,1H3,(H,13,14)(H2,9,10,11,12)
InChIKeyMVWKFEUXXAYRDP-UHFFFAOYSA-N
XLogP0.67
TPSA98.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.23
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-methylsulfanyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-methylsulfanyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 135741830) is 2-methylsulfanyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-methylsulfanyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-methylsulfanyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylic acid is CSc1nc2[nH]c(C(=O)O)cc2c(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is MVWKFEUXXAYRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O3S/c1-15-8-10-5-3(6(12)11-8)2-4(9-5)7(13)14/h2H,1H3,(H,13,14)(H2,9,10,11,12).
What are the key properties of 2-methylsulfanyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
2-methylsulfanyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 225.23 g/mol, XLogP of 0.67, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 135741830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).