CAS 149017-66-3|PPADS|PPADS|4-(2-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazen-1-yl)benzene-1,3-disulfonic acid|4-(2-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]p...

General Information

Structure

Molecular Formula

C₁₄H₁₄N₃O₁₂PS₂

Molecular Mass

511.377621

Exact Mass

510.97565153

Charge

InChI

InChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)

InChIKey

PNFZSRRRZNXSMF-UHFFFAOYSA-N

Canonic Smiles

O=Cc1c(COP(=O)(O)O)c(N=Nc2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)nc(c1O)C

Isomeric Smiles

Oc1c(C=O)c(COP(=O)(O)O)c(/N=N/c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)nc1C

Calculated Properties

JChem

LogD (pH = 7.4)

-7.21

LogD (pH = 5.5)

-5.75

Log P

-3.11

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

false

Acid pKa

-3.34

Polar Surface Area

250.41

Polarizability

43.65

Molar Refractivity

110.62

LOG S

-0.30

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

PPADSPPADSPyridoxal phosphate-6-azophenyl-2',4'-disulfonic acid4-((4-Formyl-5-hydroxy-6-methyl-3-((phosphonooxy)methyl)-2-pyridinyl)azo)-1,3-benzenedisulfonic acidPPADS5'-phosphopyridoxal-6-azobenzene-2,4-disulfonic acid

IUPAC name

4-(2-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazen-1-yl)benzene-1,3-disulfonic acid

IUPAC Traditional name

4-(2-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazen-1-yl)benzene-1,3-disulfonic acid

Names and Identifiers

Registration numbers

Wikipedia Title

PPADS

Chemspider ID

20136164

PubChem CID

60931634881