CAS 916980-04-6|CAS 315-30-0|4-Hydroxypyrazolo-[3,4-d]-pyrimidine|4-Hydroxypyrazolo(3,4-d)pyrimidine|2H-pyrazolo[3,4-d]pyrimidin-4-ol|ALLOPURINOL|1H-pyrazolo[3,4-d]pyrimidin-4-ol|allopurinol|4-Hydro...

General Information

Structure

Molecular Formula

C₅H₄N₄O

Molecular Mass

136.11146

Exact Mass

136.03851077

Charge

0

InChI

InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)

InChIKey

OFCNXPDARWKPPY-UHFFFAOYSA-N

Canonic Smiles

Oc1ncnc2c1cn[nH]2

Isomeric Smiles

n1cnc2[nH]ncc2c1O

Calculated Properties

JChem

LogD (pH = 7.4)

-0.01

LogD (pH = 5.5)

0.03

Log P

0.03

Rotatable Bonds

0

H Donor

2

H Acceptors

4

Lipinski's Rule of Five

true

Acid pKa

8.37

Polar Surface Area

74.69

Polarizability

11.70

Molar Refractivity

34.98

LOG S

-1.40

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

HPP4-Hydroxypyrazolo[3,4-d]pyrimidine4-Hydroxypyrazolo(3,4-d)pyrimidineallo PURINOLALLOPURINOL1H-Pyrazolo(3,4-d)pyrimidin-4-ol4-Hydroxypyrazolo-[3,4-d]-pyrimidine1H-Pyrazolo[3,4-d]pyrimidin-4-olAllopurinol4-羟基吡唑并[3,4-d]嘧啶4-Hydroxy-1H-pyrazolo[3,4-d]pyrimidine1,5-Dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one4'-Hydroxypyrazolol(3,4-d)pyrimidine4-Hydroxy-1H-pyrazolo(3,4-d)pyrimidineallopurinol1,5-Dihydro-4H-pyrazolo(3,4-d)pyrimidine-4-one4H-Pyrazolo(3,4-d)pyrimidin-4-one4-HydroxypyrazolopyrimidineAllopurinolum4-HPPAL-1004-Hydroxypyrazolyl(3,4-d)pyrimidine1H-Pyrazolo(3,4-d)pyrimidin-4-ol4-Hydroxypyrazolo(3,4-d)pyrimidineAlopurinolAllopurinol1,5-Dihydro-4H-pyrazolo(3,4-d)pyrimidin-4-one4-Hydroxy-3,4-pyrazolopyrimidineZyloprim (TN)

IUPAC name

1H-pyrazolo[3,4-d]pyrimidin-4-ol 2H-pyrazolo[3,4-d]pyrimidin-4-ol

IUPAC Traditional name

@allopurinol allopurinol alopurinol

Brand Name

Lopurin, Zyloprim

Names and Identifiers

Registration numbers

CAS Number

916980-04-6315-30-0

MDL Number

MFCD00599413