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149017-66-3 molecular structure
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4-(2-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazen-1-yl)benzene-1,3-disulfonic acid

ChemBase ID: 129088
Molecular Formular: C14H14N3O12PS2
Molecular Mass: 511.377621
Monoisotopic Mass: 510.97565153
SMILES and InChIs

SMILES:
Oc1c(C=O)c(COP(=O)(O)O)c(/N=N/c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)nc1C
Canonical SMILES:
O=Cc1c(COP(=O)(O)O)c(/N=N/c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)nc(c1O)C
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

Cite this record

CBID:129088 http://www.chembase.cn/molecule-129088.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
Synonyms
PPADS
PPADS
CAS Number
149017-66-3
PubChem SID
162223387
PubChem CID
6093163
Chemspider ID
20136164
Wikipedia Title
PPADS

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.335209  H Acceptors 14 
H Donor LogD (pH = 5.5) -5.7441883 
LogD (pH = 7.4) -7.0077314  Log P -3.1213486 
Molar Refractivity 110.6238 cm3 Polarizability 41.586662 Å3
Polar Surface Area 250.41 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Solubility
100 mM (tetrasodium salt) in water expand Show data source
Apperance
Orange solid expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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