6-クロロプリンリボシド

6-Chloropurine riboside

HCID 93003

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 2004-06-0
標準SMILES: OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XHRJGHCQQPETRH-KQYNXXCUSA-N
分子式: C10H11ClN4O4
平均分子量: 286.67 g/mol
単同位体質量: 286.04688251

概要

RN given refers to cpd without isomeric designation

名称と識別子

優先名称: 6-Chloropurine riboside
IUPAC: (2R,3R,4S,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
現地名: 6-クロロプリンリボシド
英語名: 6-Chloropurine ribonucleoside
分子式: C10H11ClN4O4
分子量: 286.67

名称と別名

6-Chloropurine riboside5399-87-16-Chloro-9-beta-D-ribofuranosyl-9H-purine6-Chloro-9-(beta-D-ribofuranosyl)purine(2R,3R,4S,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol9H-Purine, 6-chloro-9-ribofuranosyl-DTXSID001313678ribosyl 6-chloropurineRefChem:104452DTXCID001743491217-904-8226-438-4

名称をさらに表示

6-クロロプリンリボシド6-クロロプリン-9-リボシド6-クロロプリンリボヌクレオシド(3R,4S,5R)-2-(6-クロロ-9H-プリン-9-イル)-5-(ヒドロキシメチル)オキソラン-3,4-ジオール6-クロロ-9-[(2R,3S,4R)-2-ヒドロキシメチル-3,4-ジヒドロキシオキソラン-5-イル]-9H-プリン6-CHLOROPURINE-9-RIBOSIDE6-CLPR6-lvpaolinhegan6-CHLOROINOSINE6-Chloropurine ribos6-Chloropurine ribose6-Chlrorpurine riboside

2004-06-0Chloropurine riboside(2R,3R,4S,5R)-2-(6-Chloro-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol6-Chloropurine ribonucleoside6-Chloro-9-ribofuranosyl-9H-purineMFCD000057386-Chloropurine-9-beta-D-ribofuranosideEINECS 217-904-8

データベース識別子

CAS: 2004-06-0、5399-87-1
PubChem CID: 93003
DTXSID: DTXSID001313678
ChEMBL: CHEMBL397974
UNII: 7H6NR5AG25、J6X2XJ4WJN
EC Number: 217-904-8、226-438-4
Nikkaji: J217.960A

物性

構造計算による物性

XLogP: 0.3
極性表面積: 114 Å²
水素結合供与体数: 3
水素結合受容体数: 7
回転可能結合数: 2
重原子数: 19
形式電荷: 0
複雑度: 339

物理化学的性質

融点: 158 · 158-162 °C (dec.)(lit.)
沸点: 614.8 · 614.8±65.0 °C(Predicted)
比重(密度): 1.7303 · 1.7303 (rough estimate)
屈折率: -45 ° · -45 ° (C=0.8, H2O)
貯蔵温度: -20 °C · Sealed in dry,Store in freezer, under -20°C
外見: 粉
酸解離定数(Pka): 13.06 · 13.06±0.70(Predicted)
色: 黄色から緑色
CAS データベース: 2004 · 2004-06-0(CAS DataBase Reference)

化学的性質

化学的特性white to light yellow crystal powde

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Not Classified

危険有害性情報

Hazard Classes and Categories · 2 件

Acute Tox. 4 (50%)

Not Classified

安全データ

F: 10-23
rtecs: UO7520800
hs_code: 29389090
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 22-24/25-36-26

化学と産業

応用分野

使用6-CHLOROPURINE RIBOSIDE acts as a reactant in the synthesis of isozyme-specific enzyme inhibitors as well as in the preparation of dog coronary artery receptor agonists.

調製方法 · 1 件

純化方法Purify the riboside by suspending the dry solid (~12 g) in hot MeOH (130 mL) and then adding enough hot H2O (~560mL) to cause solution, filter and set aside at 5o overnight. The colourless crystals of the riboside are filtered off, washed with Me2CO, Et2O and dried at 60o/0.1mm. More material can be obtained by evaporating the filtrate to dryness and recrystallisation of the residue from MeOH/H2O (2:1) (15mL/g). It has max 264nm ( 9140) in H2O. [Robins Biochemical Preparations 10 145 1963, Baker et al. J Org Chem 22 954 1957.]