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NF 449

CAT: 0607-B6716-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-B6716-50Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
purinergic receptor antagonist
CAS Number
627034-85-9
Product Name Alternative
sodium (1Z,3Z)-5-(((Z)-((3,5-bis((Z)-oxido((2-sulfo-4-sulfonatophenyl)imino)methyl)phenyl)imino)oxidomethyl)amino)-N'1-(2,4-disulfophenyl)-N'3-(2-sulfo-4-sulfonatophenyl)isophthalimidate
Field of Research
Membrane Transporter Ion Channel P2X purinergic receptor
Purity
≥95.00%
Form
A crystalline solid
Solubility
Soluble in H2O
Smiles
[O-]/C(C1=CC(/C([O-])=N/C2=C(S(O)(=O)=O)C=C(S([O-])(=O)=O)C=C2)=CC(/N=C([O-])/NC3=CC(/C([O-])=N/C4=C(S(O)(=O)=O)C=C(S([O-])(=O)=O)C=C4)=CC(/C([O-])=N/C5=C(S(O)(=O)=O)C=C(S(O)(=O)=O)C=C5)=C3)=C1)=N\C6=C(S(O)(=O)=O)C=C(S([O-])(=O)=O)C=C6.[Na+].[Na+].[Na+].[
Molecular Formula
C41H24N6Na8O29S8
Molecular Weight
1505.06
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

NF449 octasodium salt
CAS Number627034-85-9
PubChem CID6093161
IUPAC Nameoctasodium;4-[[3-[[3,5-bis[(2,4-disulfonatophenyl)carbamoyl]phenyl]carbamoylamino]-5-[(2,4-disulfonatophenyl)carbamoyl]benzoyl]amino]benzene-1,3-disulfonate
Molecular FormulaC41H24N6Na8O29S8
Molecular Weight1505.1
Topological Polar Surface Area682
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count29
Rotatable Bond Count10
Heavy Atom Count92
Formal Charge0
Complexity2890
SMILES
C1=CC(=C(C=C1S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)C2=CC(=CC(=C2)NC(=O)NC3=CC(=CC(=C3)C(=O)NC4=C(C=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])C(=O)NC5=C(C=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])C(=O)NC6=C(C=C(C=C6)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChI
InChI=1S/C41H32N6O29S8.8Na/c48-37(44-29-5-1-25(77(53,54)55)15-33(29)81(65,66)67)19-9-20(38(49)45-30-6-2-26(78(56,57)58)16-34(30)82(68,69)70)12-23(11-19)42-41(52)43-24-13-21(39(50)46-31-7-3-27(79(59,60)61)17-35(31)83(71,72)73)10-22(14-24)40(51)47-32-8-4-28(80(62,63)64)18-36(32)84(74,75)76;;;;;;;;/h1-18H,(H,44,48)(H,45,49)(H,46,50)(H,47,51)(H2,42,43,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76);;;;;;;;/q;8*+1/p-8
InChIKey
KCBZSNWCUJBMHF-UHFFFAOYSA-F
Chemical Structure
2D Structure
2D structure of NF449 octasodium salt
CAS: 627034-85-9
CID: 6093161
Formula: C41H24N6Na8O29S8
MW: 1505.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1505.1
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count29
Rotatable Bond Count10
Exact Mass1503.7534924
Monoisotopic Mass1503.7534924
Topological Polar Surface Area682 Ų
Heavy Atom Count92
Formal Charge0
Complexity2890
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count9
Compound Is CanonicalizedYes

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