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Suramin Sodium
CAS: 129-46-4 | C51H40N6Na6O23S6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
129-46-4
Molecular Formula:
C51H40N6Na6O23S6
Molecular Mass:
1435.24 g/mol
Names and Synonyms:
Suramin Sodium
1,3,5-Naphthalenetrisulfonic acid, 8,8′-[carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino]]bis-, sodium salt (1:6)
1,3,5-Naphthalenetrisulfonic acid, 8,8′-[ureylenebis[m-phenylenecarbonylimino(4-methyl-m-phenylene)carbonylimino]]di-, hexasodium salt
1,3,5-Naphthalenetrisulfonic acid, 8,8′-[carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino]]bis-, hexasodium salt
Bayer 205
309F
Antrypol
Fourneau 309
Hexasodium sym.-bis(m-aminobenzoyl)-m-amino-p-methylbenzoyl-1-naphthylamino-4,6,8-trisulfonate) carbamide
Moranyl
Naganin
Naganine
Naphuride sodium
Sodium suramin
Suramin sodium
8,8′-[Ureylenebis[m-phenylene carbonylimino(4-methyl-m-phenylene)carbonylimino]]di(1,3,5-naphthalenetrisulfonic acid) hexasodium salt
Suramine sodium
BAY 205
Germanin
Germanin (pharmaceutical)
NF 060
CI 1003
Suramin hexasodium
Naphuride
Identifiers:
SMILES:
Cc1ccc(C(O)=Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1N=C(O)c1cccc(N=C(O)Nc2cccc(C(O)=Nc3cc(C(O)=Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1.[Na].[Na].[Na].[Na].[Na].[Na]
InChI:
InChI=1S/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);;;;;;
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1435.24 g/mol | CAS Common Chemistry |
| 1435.242 g/mol | RDKit | |
| 1433.9855232199995 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(NC1=CC=CC(=C1)C(=O)NC2=CC(=CC=C2C)C(=O)NC3=CC=C(C4=CC(=CC(=C34)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC5=CC=CC(=C5)C(=O)NC6=CC(=CC=C6C)C(=O)NC7=CC=C(C8=CC(=CC(=C78)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/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);;;;;; | CAS Common Chemistry |
| InChI Key | InChIKey=CAUQVVHSBBABOW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Suramin sodium | CAS Common Chemistry |
| Heavy Atom Count | 92 | RDKit |
| Hydrogen Bond Acceptors | 17 | RDKit |
| Hydrogen Bond Donors | 12 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 8 | RDKit |
| Topological Polar Surface Area | 501.2 Ų | RDKit |
| LogP | 6.008040000000004 | RDKit |
| Molar Refractivity | 345.1993000000007 | RDKit |
