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104869-31-0(anhydrous) molecular structure
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hexasodium 8-{3-[({3-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl}carbamoyl)amino]benzamido}naphthalene-1,3,5-trisulfonate hydrate

ChemBase ID: 154597
Molecular Formular: C35H22N4Na6O22S6
Molecular Mass: 1180.8914
Monoisotopic Mass: 1179.84361005
SMILES and InChIs

SMILES:
c1cc(cc(c1)NC(=O)Nc1cccc(c1)C(=O)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])C(=O)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
Canonical SMILES:
O=C(Nc1cccc(c1)C(=O)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])Nc1cccc(c1)C(=O)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChI:
InChI=1S/C35H26N4O21S6.6Na.H2O/c40-33(38-25-7-9-27(63(49,50)51)23-13-21(61(43,44)45)15-29(31(23)25)65(55,56)57)17-3-1-5-19(11-17)36-35(42)37-20-6-2-4-18(12-20)34(41)39-26-8-10-28(64(52,53)54)24-14-22(62(46,47)48)16-30(32(24)26)66(58,59)60;;;;;;;/h1-16H,(H,38,40)(H,39,41)(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;;;;1H2/q;6*+1;/p-6
InChIKey:
FLINBQMOKZJBEC-UHFFFAOYSA-H

Cite this record

CBID:154597 http://www.chembase.cn/molecule-154597.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hexasodium 8-{3-[({3-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl}carbamoyl)amino]benzamido}naphthalene-1,3,5-trisulfonate hydrate
IUPAC Traditional name
hexasodium 8-{3-[({3-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl}carbamoyl)amino]benzamido}naphthalene-1,3,5-trisulfonate hydrate
Synonyms
8,8′-[Carbonylbis(imino-3,1-phenylene carbonylimino)]bis(1,3,5-naphthalene-trisulfonic acid) hexasodium salt hydrate
NF 023 hydrate
CAS Number
104869-31-0(anhydrous)
MDL Number
MFCD11046019
PubChem SID
162248735
24278597
PubChem CID
71311907

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
N8652 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311907 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.4686701  H Acceptors 21 
H Donor LogD (pH = 5.5) -11.891586 
LogD (pH = 7.4) -11.893029  Log P 2.3668187 
Molar Refractivity 227.025 cm3 Polarizability 91.85321 Å3
Polar Surface Area 442.53 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
H2O: >20 mg/mL expand Show data source
Apperance
white to off-white solid expand Show data source
Storage Condition
desiccated expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Gene Information
human ... P2RX1(5023), P2RY1(5028), P2RY11(5032), P2RY2(5029) expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C35H20N4O21S6 · 6Na · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - N8652 external link
Biochem/physiol Actions
NF 023 is a potent, selective P2X1 purinoceptor antagonist.
Packaging
Desiccate

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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