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1,3,5-Naphthalenetrisulfonicacid,8,8'-[carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino]]bis-,sodium salt (1:6) (129-46-4)

Identification
Name:1,3,5-Naphthalenetrisulfonicacid,8,8'-[carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino]]bis-,sodium salt (1:6)
Synonyms:1,3,5-Naphthalenetrisulfonicacid,8,8'-[carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino]]bis-,hexasodium salt (9CI);1,3,5-Naphthalenetrisulfonic acid,8,8'-[ureylenebis[m-phenylenecarbonylimino(4-methyl-m-phenylene)carbonylimino]]di-,hexasodium salt (8CI);8,8'-[Ureylenebis[m-phenylenecarbonylimino(4-methyl-m-phenylene)carbonylimino]]di(1,3,5-naphthalenetrisulfonicacid) hexasodium salt;Antrypol;BAY 205;Germanin;Germanin (pharmaceutical);Moranyl;Naganin;Naganine;Naphuride sodium;Suramin hexasodium;Suramin sodium;Suramine sodium;
CAS:129-46-4
EINECS: 204-949-3
Molecular Formula: C51H34N6Na6O23S6
Molecular Weight: 1429.17
InChI: InChI=1/C51H40N6O23S6.6Na/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80;;;;;;/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80);;;;;;/q;6*+1/p-6
Molecular Structure: (C51H34N6Na6O23S6) 1,3,5-Naphthalenetrisulfonicacid,8,8'-[carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phe...
Properties
Flash Point: °C
Boiling Point: °Cat760mmHg
Density:g/cm3
Stability:No data.
Water Solubility:soluble
Solubility:H2O: >10mg/mL
Appearance:white
Specification:

The Suramin sodium with the cas number 129-46-4 is also called 1,3,5-Naphthalenetrisulfonicacid,8,8'-[carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino]]bis-,sodium salt (1:6). Both the systematic name and IUPAC name are hexasodium 8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]
carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonate. Its EINECS registry number is 204-949-3. This chemical belongs to the following product categories: (1)Active Pharmaceutical Ingredients; (2)Purinergics P2 receptor. It should be stored at 0-6°C.

The properties of the chemical are: (1)ACD/LogP: 2.19; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -6.3; (4)ACD/LogD (pH 7.4): -6.3; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 29; (10)#H bond donors: 12; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 481.29 Å2.

Biological Activity: (1)Non-selective P2 purinergic antagonist; (2)Also blocks calmodulin binding to recognition sites and G protein coupling to G protein-coupled receptors; (3)Anticancer and antiviral agent.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O=C(Nc1cc(ccc1C)C(=O)Nc3c2c(cc(cc2c(cc3)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)c8cccc(NC(=O)Nc7cc(C(=O)Nc6cc(C(=O)Nc5c4c(cc(cc4c(cc5)S([O-])(=O)=O)S([O-])(=O)=O) S([O-])(=O)=O)ccc6C)ccc7)c8
(2)InChI: InChI=1/C51H40N6O23S6.6Na/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80;;;;;;/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80);;;;;;/q;6*+1/p-6
(3)InChIKey: VAPNKLKDKUDFHK-CYFPFDDLAT

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 750mg/kg (750mg/kg)   Biochemical and Biophysical Research Communications. Vol. 136, Pg. 64, 1986.
 
mouse LD50 intravenous 620mg/kg (620mg/kg)   "Merck Index; an Encyclopedia of Chemicals, Drugs, and Biologicals", 11th ed., Rahway, NJ 07065, Merck & Co., Inc. 1989Vol. 11, Pg. 1423, 1989.

Biological Activity: Non-selective P2 purinergic antagonist. Also blocks calmodulin binding to recognition sites and G protein coupling to G protein-coupled receptors. Anticancer and antiviral agent.
Flash Point: °C
Storage Temperature: 0-6°C
Usage:A primary agent in the treatment of african sleeping sickness.
Safety Data
 

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