CAS 856600-01-6|CAS 769951-32-8|1H-Pyrrolo[2,3-d]pyrimidin-4-amine sulphate|4-Amino-7H-pyrrolo[2,3-d]pyrimidine sulphate|7-deazaadenine; sulfuric acid|7H-pyrrolo[2,3-d]pyrimidin-4-amine; sulfuric ac...

General Information

Structure

Molecular Formula

C₆H₈N₄O₄S

Molecular Mass

232.21712

Exact Mass

232.02662576

Charge

InChI

InChI=1S/C6H6N4.H2O4S/c7-5-4-1-2-8-6(4)10-3-9-5;1-5(2,3)4/h1-3H,(H3,7,8,9,10);(H2,1,2,3,4)

InChIKey

ZVFLCRGXDSPVKK-UHFFFAOYSA-N

Canonic Smiles

OS(=O)(=O)O.Nc1ncnc2c1cc[nH]2

Isomeric Smiles

S(=O)(=O)(O)O.c12c(ncnc1N)[nH]cc2

Calculated Properties

JChem

Acid pKa

13.624019

H Acceptors

H Donor

LogD (pH = 5.5)

-1.3655933

LogD (pH = 7.4)

-0.018034376

Log P

0.28149107

Molar Refractivity

38.7753

Polarizability

14.218128

Polar Surface Area

67.59

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

4-Amino-7H-pyrrolo[2,3-d]pyrimidine sulphate1H-Pyrrolo[2,3-d]pyrimidin-4-amine sulphate7H-Pyrrolo[2,3-d]pyrimidin-4-amine sulphate7H-Pyrrolo[2,3-d]pyrimidin-4-amine sulfuric acid7H-Pyrrolo[2,3-d]pyrimidin-4-amine sulfate7H-pyrrolo[2,3-d]pyrimidin-4-amine; sulfuric acid

IUPAC name

7H-pyrrolo[2,3-d]pyrimidin-4-amine; sulfuric acid

IUPAC Traditional name

7-deazaadenine; sulfuric acid

Names and Identifiers

Registration numbers

MDL Number

MFCD09787504

CAS Number

856600-01-6769951-32-8

PubChem SID

162055575