2-amino-4,7-dioxo-3H,4H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidine-5-carboxylic acid|2-amino-4,7-dioxo-3,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidine-5-carboxylic acid|2-amino-4,7-dioxo-3H,5H,6H,8H-pyrido[2,...

General Information

Structure

Molecular Formula

C₈H₈N₄O₄

Molecular Mass

224.17352

Exact Mass

224.05455476

Charge

InChI

InChI=1S/C8H8N4O4/c9-8-11-5-4(6(14)12-8)2(7(15)16)1-3(13)10-5/h2H,1H2,(H,15,16)(H4,9,10,11,12,13,14)

InChIKey

VSVWBIAPXAMJKY-UHFFFAOYSA-N

Canonic Smiles

O=C1Nc2nc(N)[nH]c(=O)c2C(C1)C(=O)O

Isomeric Smiles

c12c(c(=O)[nH]c(n1)N)C(C(=O)O)CC(=O)N2

Calculated Properties

JChem

Acid pKa

3.2631197

H Acceptors

H Donor

LogD (pH = 5.5)

-4.0710397

LogD (pH = 7.4)

-5.4319987

Log P

-3.1120636

Molar Refractivity

59.349

Polarizability

18.862019

Polar Surface Area

133.88

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

2-amino-4,7-dioxo-3H,4H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidine-5-carboxylic acid

Synonyms

2-amino-4,7-dioxo-3,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidine-5-carboxylic acid

IUPAC Traditional name

2-amino-4,7-dioxo-3H,5H,6H,8H-pyrido[2,3-d]pyrimidine-5-carboxylic acid

Names and Identifiers

Registration numbers

PubChem CID

16653502

PubChem SID

162217308

Registration numbers

Properties

Product Information

Classification

Derivatives & analogs of Natural Compounds

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:122955