CAS 102783-18-6|4,5-Diamino-6-hydroxypyrimidine hemisulfate salt|5,6-Diamino-4-pyrimidinone hemisulfate salt|4,5-二氨基-6-羟基嘧啶半硫酸盐|bis(5,6-diaminopyrimidin-4-ol); sulfuric acid|bis(5,6-diam...

General Information

Structure

Molecular Formula

C₈H₁₄N₈O₆S

Molecular Mass

350.31176

Exact Mass

350.07570121

Charge

InChI

InChI=1S/2C4H6N4O.H2O4S/c2*5-2-3(6)7-1-8-4(2)9;1-5(2,3)4/h2*1H,5H2,(H3,6,7,8,9);(H2,1,2,3,4)

InChIKey

SVJZVGHPJPXEJQ-UHFFFAOYSA-N

Canonic Smiles

OS(=O)(=O)O.Nc1c(N)ncnc1O.Nc1c(N)ncnc1O

Isomeric Smiles

n1c(c(c(nc1)N)N)O.n1c(c(c(nc1)N)N)O.S(=O)(=O)(O)O

Calculated Properties

JChem

Acid pKa

13.094067

H Acceptors

H Donor

LogD (pH = 5.5)

-0.7228647

LogD (pH = 7.4)

-0.72276884

Log P

-0.7227667

Molar Refractivity

34.731

Polarizability

11.511085

Polar Surface Area

98.05

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

4,5-Diamino-6-hydroxypyrimidine hemisulfate salt4,5-二氨基-6-羟基嘧啶半硫酸盐5,6-Diamino-4-pyrimidinol hemisulfate salt5,6-二氨基-4-嘧啶酮半硫酸盐5,6-Diamino-4-pyrimidinone hemisulfate salt5,6-二氨基-4-嘧啶醇半硫酸盐5,6-Diaminopyrimidin-4-ol hemisulphate4,5-Diamino-6-hydroxypyrimidine hemisulphate

IUPAC name

bis(5,6-diaminopyrimidin-4-ol); sulfuric acid

IUPAC Traditional name

bis(5,6-diaminopyrimidin-4-ol); sulfuric acid

Names and Identifiers

Registration numbers

CAS Number

102783-18-6

PubChem SID

16204279224893572

PubChem CID

16219216