Nadide 分子结构式
HCID5892

Nadide

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

C21H27N7O14P2663.4 g/molCAS 53-84-9

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

已同步
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

来源:PubChem
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

来源:PubChem
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

来源:PubChem
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'→5'-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

来源:PubChem
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'→5'-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

来源:PubChem
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

来源:PubChem
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

共 196 条
nadide53-84-9coenzyme Ibeta-NADCodehydrogenase ICodehydrase Inicotinamide adenine dinucleotidediphosphopyridine nucleotideCozymase Ibeta-Diphosphopyridine nucleotideEnzoprideCOZYMASENadidumNicotinamide-adenine dinucleotidecodehydrogenaseNadidaPyridine, nucleotide diphosphateAdenine-nicotinamide dinucleotideNicotineamide adenine dinucleotideNadidum [INN-Latin]

REACTIONS

参与反应

40
HRID 7345 反应方程式

uspto-grants-2006_08 · 10.6084/m9.figshare.5104873.v1 · US07087418B2

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HRID 376482 反应方程式

uspto-grants-2000_02 · 10.6084/m9.figshare.5104873.v1 · US06020480

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HRID 475488 反应方程式

uspto-grants-2014_01 · 10.6084/m9.figshare.5104873.v1 · US08637541B2

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HRID 559332 反应方程式

uspto-grants-2011_11 · 10.6084/m9.figshare.5104873.v1 · US08063042B2

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HRID 559339 反应方程式

uspto-grants-2011_11 · 10.6084/m9.figshare.5104873.v1 · US08063042B2

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HRID 655490 反应方程式

uspto-grants-2011_12 · 10.6084/m9.figshare.5104873.v1 · US08071586B2

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HRID 719073 反应方程式

uspto-grants-2006_11 · 10.6084/m9.figshare.5104873.v1 · US07132267B2

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HRID 1096179 反应方程式

uspto-grants-2012_03 · 10.6084/m9.figshare.5104873.v1 · US08138175B2

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