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Adenosine, 5′-[[(3S)-3-Amino-3-Carboxypropyl]Methylsulfonio]-5′-Deoxy-, Sulfate, 4-Methylbenzenesulfonate Sulfate (1:1:1:1)
CAS: 97540-22-2 | C22H34N6O16S4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
97540-22-2
Molecular Formula:
C22H34N6O16S4
Molecular Mass:
766.81 g/mol
Names and Synonyms:
Adenosine, 5′-[[(3S)-3-Amino-3-Carboxypropyl]Methylsulfonio]-5′-Deoxy-, Sulfate, 4-Methylbenzenesulfonate Sulfate (1:1:1:1)
Adenosine, 5′-[[(3S)-3-amino-3-carboxypropyl]methylsulfonio]-5′-deoxy-, sulfate, 4-methylbenzenesulfonate sulfate (1:1:1:1)
Adenosine, 5′-[(3-amino-3-carboxypropyl)methylsulfonio]-5′-deoxy-, (3S)-, sulfate (salt), 4-methylbenzenesulfonate (salt) sulfate (salt) (1:1:1:1)
Adenosine, 5′-[[(3S)-3-amino-3-carboxypropyl]methylsulfonio]-5′-deoxy-, sulfate (salt), 4-methylbenzenesulfonate (salt) sulfate (salt) (1:1:1:1)
FO 1561
S-Adenosyl-L-methionine disulfate tosylate
Identifiers:
SMILES:
C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.Cc1ccc(S(=O)(=O)O)cc1.O=S(=O)(O)O.O=S(=O)(O)O
InChI:
InChI=1S/C15H22N6O5S.C7H8O3S.2H2O4S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21;1-6-2-4-7(5-3-6)11(8,9)10;2*1-5(2,3)4/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);2-5H,1H3,(H,8,9,10);2*(H2,1,2,3,4)/t7-,8+,10+,11+,14+,27?;;;/m0.../s1
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 | 766.81 g/mol | CAS Common Chemistry |
| 766.8080000000007 g/mol | RDKit | |
| 766.0914130080004 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC[S+](C)CC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O.O=S(=O)([O-])O.O=S(=O)(O)O.O=S(=O)(O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H22N6O5S.C7H8O3S.2H2O4S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21;1-6-2-4-7(5-3-6)11(8,9)10;2*1-5(2,3)4/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);2-5H,1H3,(H,8,9,10);2*(H2,1,2,3,4)/t7-,8+,10+,11+,14+,27?;;;/m0.../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XDCFCHNAIMYBAZ-XQVUROGGSA-N | CAS Common Chemistry |
| Name | Adenosine, 5′-[[(3S)-3-amino-3-carboxypropyl]methylsulfonio]-5′-deoxy-, sulfate, 4-methylbenzenesulfonate sulfate (1:1:1:1) | CAS Common Chemistry |
| Heavy Atom Count | 48 | RDKit |
| Hydrogen Bond Acceptors | 17 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 389.03000000000003 Ų | RDKit |
| LogP | -3.3207799999999894 | RDKit |
| Molar Refractivity | 165.62979999999985 | RDKit |
