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5′-Adenylic Acid, N-[2-(Methylthio)Ethyl]-2-[(3,3,3-Trifluoropropyl)Thio]-, Anhydride With P,P′-(Dichloromethylene)Bis[Phosphonic Acid], Sodium Salt (1:1:4)
CAS: 163706-36-3 | C17H25Cl2F3N5Na4O12P3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
163706-36-3
Molecular Formula:
C17H25Cl2F3N5Na4O12P3S2
Molecular Mass:
868.33 g/mol
Names and Synonyms:
5′-Adenylic Acid, N-[2-(Methylthio)Ethyl]-2-[(3,3,3-Trifluoropropyl)Thio]-, Anhydride With P,P′-(Dichloromethylene)Bis[Phosphonic Acid], Sodium Salt (1:1:4)
5′-Adenylic acid, N-[2-(methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]-, anhydride with P,P′-(dichloromethylene)bis[phosphonic acid], sodium salt (1:1:4)
5′-Adenylic acid, N-[2-(methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]-, monoanhydride with (dichloromethylene)bis[phosphonic acid], tetrasodium salt
AR-C 69931MX
Cangrelor tetrasodium
Identifiers:
SMILES:
CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O.[Na].[Na].[Na].[Na]
InChI:
InChI=1S/C17H25Cl2F3N5O12P3S2.4Na/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32;;;;/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32);;;;/t8-,10-,11-,14-;;;;/m1..../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 | 868.33 g/mol | CAS Common Chemistry |
| 868.3260000000006 g/mol | RDKit | |
| 866.9073902700004 g/mol | RDKit | |
| Canonical SMILES | [Na].O=P(O)(OCC1OC(N2C=NC=3C(=NC(=NC32)SCCC(F)(F)F)NCCSC)C(O)C1O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C17H25Cl2F3N5O12P3S2.4Na/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32;;;;/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32);;;;/t8-,10-,11-,14-;;;;/m1..../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SUJHZJTXYWUVOS-OPKBHZIBSA-N | CAS Common Chemistry |
| Name | 5′-Adenylic acid, N-[2-(methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]-, anhydride with P,P′-(dichloromethylene)bis[phosphonic acid], sodium salt (1:1:4) | CAS Common Chemistry |
| Heavy Atom Count | 48 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 255.90999999999994 Ų | RDKit |
| LogP | 1.3273000000000015 | RDKit |
| Molar Refractivity | 175.69899999999978 | RDKit |
