Nebularine

HCID 68368CAS 550-33-4

基本情報

標準SMILES: OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O
InChIKey: MRWXACSTFXYYMV-FDDDBJFASA-N
分子式: C10H12N4O4
平均分子量: 252.23 g/mol
単同位体質量: 252.08585486

概要

Nebularine is a purine ribonucleoside that is 9H-purine attached to a beta-D-ribofuranosyl residue at position 9 via a glycosidic (N-glycosyl) linkage. It has a role as a fungal metabolite. It is a purines D-ribonucleoside and a purine ribonucleoside. It is functionally related to a beta-D-ribose.

名称と識別子

優先名称: Nebularine
IUPAC: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-purin-9-yloxolane-3,4-diol

名称と別名

Nebularine550-33-4Purine ribosideN-D-RibosylpurinePurine ribonucleoside9-beta-D-Ribofuranosyl-9H-purine9-(beta-D-ribofuranosyl)-9H-purineB8B604PS4P9-(beta-D-Ribofuranosyl)purineDTXSID701015580NSC-65423purine-1-D-ribofuranoside

名称をさらに表示

CHEBI:18255(2R,3S,4R,5R)-2-(hydroxymethyl)-5-purin-9-yloxolane-3,4-diolRefChem:389245CHEBI:26399DTXCID701473831208-981-9Purine nucleoside(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(9H-purin-9-yl)tetrahydrofuran-3,4-diol

データベース識別子

CAS: 550-33-4
PubChem CID: 68368
DTXSID: DTXSID701015580
ChEMBL: CHEMBL1399702
ChEBI: CHEBI:18255
UNII: B8B604PS4P
EC Number: 208-981-9
Nikkaji: J1.609H

物性

構造計算による物性

XLogP: -0.7
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: 18
形式電荷: 0
複雑度: 308

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information9H-Purine, 9-.beta.-D-ribofuranosyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

化学と産業

薬理情報

MeSH Pharmacological Classification · 2 件

Substances that inhibit or prevent the proliferation of NEOPLASMS.

Substances that inhibit the growth or reproduction of BACTERIA.