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Cangrelor
CAS: 163706-06-7 | C17H25Cl2F3N5O12P3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
163706-06-7
Molecular Formula:
C17H25Cl2F3N5O12P3S2
Molecular Weight:
776.3660000000006 g/mol
Names and Synonyms:
Cangrelor
Kengrexal
ZINC 85537017
Kengreal
5′-Adenylic acid, N-[2-(methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]-, anhydride with P,P′-(dichloromethylene)bis[phosphonic acid] (1:1)
Cangrelor
5′-Adenylic acid, N-[2-(methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]-, monoanhydride with (dichloromethylene)bis[phosphonic acid]
AR-C 69931
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
InChI:
InChI=1S/C17H25Cl2F3N5O12P3S2/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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 776.3660000000006 g/mol | RDKit |
| Exact | Exact Molecular Weight | 774.9483131500003 g/mol | RDKit |
| Heavy | Heavy Atom Count | 44 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 15 count | RDKit |
| Hydrogen Bond Donors | 7 count | RDKit | |
| Rotatable | Rotatable Bonds | 15 count | RDKit |
| Aromatic | Aromatic Ring Count | 2 count | RDKit |
| Topological | Topological Polar Surface Area | 255.90999999999994 Ų | RDKit |
| Physical Properties | LogP | 2.8505000000000034 | RDKit |
| molecular_mass | 776.37 g/mol | Legacy Database | |
| cas-canonical-smile | 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 | Legacy Database | |
| cas-inchi | InChI=1S/C17H25Cl2F3N5O12P3S2/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 | Legacy Database | |
| cas-inchi-key | InChIKey=PAEBIVWUMLRPSK-IDTAVKCVSA-N | Legacy Database | |
| cas-name | Cangrelor | Legacy Database | |
| Molar | Molar Refractivity | 152.68299999999988 | RDKit |
