6-amino-1-(2-hydroxyethyl)-5-nitrosopyrimidine-2,4(1H,3H)-dione|6-amino-1-(2-hydroxyethyl)-5-nitroso-1,2,3,4-tetrahydropyrimidine-2,4-dione|6-amino-1-(2-hydroxyethyl)-5-nitroso-3H-pyrimidine-2,4-dio...

General Information

Structure

Molecular Formula

C₆H₈N₄O₄

Molecular Mass

200.15212

Exact Mass

200.05455476

Charge

InChI

InChI=1S/C6H8N4O4/c7-4-3(9-14)5(12)8-6(13)10(4)1-2-11/h11H,1-2,7H2,(H,8,12,13)

InChIKey

LXXIKECRBIRHGG-UHFFFAOYSA-N

Canonic Smiles

OCCn1c(=O)[nH]c(=O)c(c1N)N=O

Isomeric Smiles

n1(c(c(c(=O)[nH]c1=O)N=O)N)CCO

Calculated Properties

JChem

Acid pKa

9.091041

H Acceptors

H Donor

LogD (pH = 5.5)

-2.1224704

LogD (pH = 7.4)

-2.1310132

Log P

-2.122357

Molar Refractivity

53.64

Polarizability

16.372286

Polar Surface Area

125.09

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

6-amino-1-(2-hydroxyethyl)-5-nitrosopyrimidine-2,4(1H,3H)-dione

IUPAC name

6-amino-1-(2-hydroxyethyl)-5-nitroso-1,2,3,4-tetrahydropyrimidine-2,4-dione

IUPAC Traditional name

6-amino-1-(2-hydroxyethyl)-5-nitroso-3H-pyrimidine-2,4-dione

Names and Identifiers

Registration numbers

PubChem SID

162214704

PubChem CID

2771864

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:120351