2’3′-cGAMP sodium salt CAS#: 1441190-66-4; 凯望编码 (ChemWhat Code): 1491587
Identification
| 英文名 | 2’3′-cGAMP sodium salt |
| IUPAC Name | 2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one |
| 分子结构 |  |
| CAS编号 | 1441190-66-4 |
| EINECS Number | No data available |
| MDL Number | No data available |
| Beilstein Registry Number | No data available |
| 别名 | 2’3′-cGAMPCGAMP2′,3′-cGAMP2′-3′-cyclic-GMP-AMP2’,3’-cGAMPcyclic [G(2′,5′)pA(3′,5′)p]cyclic GMP-AMP |
| 分子式 | C20H24N10O13P2 |
| 分子量 | 674.417 |
| InChI | InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-7(41-18)2-39-45(36,37)43-13-10(31)6(1-38-44(34,35)42-12)40-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 |
| InChI Key | XRILCFTWUCUKJR-INFSMZHSSA-N |
| Canonical SMILES | Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C@@HC@HO[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1 |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| WO2020/178770 | 3’3′-CYCLIC DINUCLEOTIDES AND PRODRUGS THEREOF | 2020 |
| WO2019/222500 | METHODS OF MODULATING ACTIVITY OF A CYCLIC DINUCLEOTIDE (CDN) WITH A CDN TRANSPORTER-MODULATING AGENT | 2019 |
Physical Data
| Appearance | White powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Chromatographic data |
| HPLC (High performance liquid chromatography) |
| TLC (Thin layer chromatography) |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| HSQC (Heteronuclear Single Quantum Coherence), Spectrum | 1H, 13C | water-d2, aq. phosphate buffer | 35 | 300 |
| HMBC (Heteronuclear Multiple Bond Coherence), Spectrum | 1H, 13C | water-d2, aq. phosphate buffer | 35 | 75 |
| COSY (Correlation Spectroscopy), Spectrum | 1H, 1H | water-d2, aq. phosphate buffer | 35 |
| Description (Mass Spectrometry) |
| liquid chromatography mass spectrometry (LCMS), spectrum |
| liquid chromatography mass spectrometry (LCMS), electrospray ionisation (ESI), spectrum |
Route of Synthesis (ROS)
| Conditions | Yield |
| With DL-dithiothreitol; full length cyclic GMP-AMP synthase; sodium chloride; magnesium chloride; dsDNA In glycerol at 37℃; for 0.666667h; Catalytic behavior; Kinetics; Reagent/catalyst; Enzymatic reaction; |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
Other Data
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | No data available |
| Storage | Storage at -20 ° |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 674.417 |
| logP | -4.491 |
| HBA | 23 |
| HBD | 7 |
| Matching Lipinski Rules | 1 |
| Veber rules component | |
| Polar Surface Area (PSA) | 344.98 |
| Rotatable Bond (RotB) | 2 |
| Matching Veber Rules | 1 |
| Use Pattern |
| Innate immunity research: Serves as a potent STING (Stimulat r of Interferon Genes) pathway agonist, widely used to study innate immune responses in humans and animals. |
| Cancer research: Activates the immune system, supporting stuies on tumor immunotherapy. |
| Vaccine adjuvant: Investigated for its potential to enhance vaccine efficacy. |
| Antiviral studies: Used in exploring mechanisms against DNA viruses and some RNA viruses. |
| Drug development: Employed as a candidate molecule or tool compound for developing novel immunomodulatory therapies. |
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