5-methyl-4-oxo-2-sulfanylidene-1H,3H-pyrido[2,3-d]pyrimidine-7-carboxylic acid|5-methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-7-carboxylic acid|5-methyl-4-oxo-2-sulfanylidene-1H,2...

General Information

Structure

Molecular Formula

C₉H₇N₃O₃S

Molecular Mass

237.23518

Exact Mass

237.0208121

Charge

InChI

InChI=1S/C9H7N3O3S/c1-3-2-4(8(14)15)10-6-5(3)7(13)12-9(16)11-6/h2H,1H3,(H,14,15)(H2,10,11,12,13,16)

InChIKey

ZDVOQJSBUXUIOS-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1cc(C)c2c(n1)[nH]c(=S)[nH]c2=O

Isomeric Smiles

c12[nH]c(=S)[nH]c(=O)c1c(cc(n2)C(=O)O)C

Calculated Properties

JChem

Acid pKa

3.6445332

H Acceptors

H Donor

LogD (pH = 5.5)

0.1986012

LogD (pH = 7.4)

-1.7305086

Log P

2.2204568

Molar Refractivity

61.849

Polarizability

22.14445

Polar Surface Area

91.32

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

5-methyl-4-oxo-2-sulfanylidene-1H,3H-pyrido[2,3-d]pyrimidine-7-carboxylic acid

Synonyms

5-methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-7-carboxylic acid

IUPAC name

5-methyl-4-oxo-2-sulfanylidene-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-7-carboxylic acid

Names and Identifiers

Registration numbers

PubChem CID

50877107

PubChem SID

162219019

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:124666