uspto-grants-2006_08 · 10.6084/m9.figshare.5104873.v1 · US07087418B2
查看IDENTITY
结构与身份
- 标准SMILES
- NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
- InChIKey
- BAWFJGJZGIEFAR-NNYOXOHSSA-N
- 分子式
- C21H27N7O14P2
- 平均分子量
- 663.4 g/mol
- 单同位素质量
- 663.10912256
COMPUTED
结构计算性质
- XLogP
- -6
- 极性表面积
- 321 Ų
- 氢键供体
- 7
- 氢键受体
- 18
- 可旋转键
- 11
- 重原子
- 44
- 形式电荷
- 0
- 复杂度
- 1,120
PROPERTIES
实验与物化性质
Solubility
752.5 mg/mL
Melting Point
140.0 - 142.0 °C
Physical Description
Highly hygroscopic white solid; [Merck Index] White powder; [Sigma-Aldrich MSDS]
Solid
Collision Cross Section
222.7 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)];230.8 Ų [M+Na-2H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)];223.8 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)];227.5 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
226.7 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
227 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
GHS
GHS分类
GHS Classification
This chemical does not meet GHS hazard criteria for 99.1% (114 of 115) of all reports.
Not Classified;Reported as not meeting GHS hazard criteria by 114 of 115 companies (only 0.9% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
Aggregated GHS information provided per 115 reports by companies from 2 notifications to the ECHA C&L Inventory.;Reported as not meeting GHS hazard criteria per 114 of 115 reports by companies.;There is 1 notification provided by 1 of 115 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
HAZARDS
危害信息
Regulatory Information
Chemical: Adenosine 5'-(trihydrogen diphosphate), 5'.fwdarw.5'-ester with 3-(aminocarbonyl)-1-.beta.-D-ribofuranosylpyridinium hydroxide, inner salt
Status: Active Update: 11-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/10862
Adenosine 5'-(trihydrogen diphosphate), P'â5'-ester with 3-(aminocarbonyl)-1-.beta.-D-ribofuranosylpyridinium, inner salt: Does not have an individual approval but may be used under an appropriate group standard
Other Safety Information
Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazard Classes and Categories
Not Classified
REGULATORY
法规信息
Regulatory Information
Chemical: Adenosine 5'-(trihydrogen diphosphate), 5'.fwdarw.5'-ester with 3-(aminocarbonyl)-1-.beta.-D-ribofuranosylpyridinium hydroxide, inner salt
Status: Active Update: 11-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/10862
Adenosine 5'-(trihydrogen diphosphate), P'â5'-ester with 3-(aminocarbonyl)-1-.beta.-D-ribofuranosylpyridinium, inner salt: Does not have an individual approval but may be used under an appropriate group standard
PHARMACOLOGY
药理信息
Tissue Locations
Adrenal Gland;Brain;Epidermis;Fibroblasts;Liver;Placenta;Platelet;Prostate;Skeletal Muscle
Cellular Locations
Endoplasmic reticulum;Extracellular;Mitochondria;Nucleus;Peroxisome
Metabolite Pathways
11-beta-hydroxylase deficiency (CYP11B1);17-alpha-hydroxylase deficiency (CYP17);17-Beta Hydroxysteroid Dehydrogenase III Deficiency;2-aminoadipic 2-oxoadipic aciduria;2-Hydroxyglutric Aciduria (D And L Form);2-ketoglutarate dehydrogenase complex deficiency;2-Methyl-3-Hydroxybutryl CoA Dehydrogenase Deficiency;21-hydroxylase deficiency (CYP21);27-Hydroxylase Deficiency;3-Beta-Hydroxysteroid Dehydrogenase Deficiency;Total 46223 pathways, visit the HMDB page for details
USES
用途与制造
Uses
A biologically active form of nicotinic acid; [Merck Index] A coenzyme composed of ribosylnicotinamide 5'-diphosphate coupled to adenosine 5'-phosphate by pyrophosphate linkage. It is found widely in nature and is involved in numerous enzymatic reactions in which it serves as an electron carrier by being alternately oxidized (NAD+) and reduced (NADH). (Dorland, 27th ed) [ChemIDplus]
General Manufacturing Information
Adenosine 5'-(trihydrogen diphosphate), P'.fwdarw.5'-ester with 3-(aminocarbonyl)-1-.beta.-D-ribofuranosylpyridinium, inner salt: ACTIVE
ALIASES
名称与别名
REACTIONS
参与反应
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