5'-O-(4,4'-ジメトキシトリチル)チミジン

5'-O-(4,4'-Dimethoxytrityl)thymidine

HCID 162419

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 40615-39-2
標準SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIKey: UBTJZUKVKGZHAD-UPRLRBBYSA-N
分子式: C31H32N2O7
平均分子量: 544.6 g/mol
単同位体質量: 544.22095136

名称と識別子

優先名称: 5'-O-(4,4'-Dimethoxytrityl)thymidine
IUPAC: 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
現地名: 5'-O-(4,4'-ジメトキシトリチル)チミジン
英語名: 5'-O-Dimethoxytrityl-deoxythymidine
分子式: C31H32N2O7
分子量: 544.59

名称と別名

40615-39-25'-O-(4,4'-Dimethoxytrityl)thymidineThymidine, 5'-O-[bis(4-methoxyphenyl)phenylmethyl]-5'-O-DimethyltritylthymidineDTXSID1074961Thymidine, 5'-O-(bis(4-methoxyphenyl)phenylmethyl)-5'-O-Dimethoxytritylthymidine5-DMTTRefChem:100848DTXCID8039790255-003-15'-O-Dimethoxytrityl-deoxythymidine

名称をさらに表示

5'-O-(4,4'-ジメトキシトリチル)チミジン5'-O-[ビス(4-メトキシフェニル)(フェニル)メチル]チミジン1-[5-O-(4,4'-ジメトキシトリチル)-2-デオキシ-β-D-リボフラノシル]-5-メチルピリミジン-2,4(1H,3H)-ジオン5'-O-[ビス(4-メトキシフェニル)フェニルメチル]チミジン５’Ｏ［ビス（４メトキシフェニル）（フェニル）メチル］チミジン5'-Ο-(4,4'-ジメトキシトリチル)チミジン1-[(2R,4S,5R)-5-{[ビス(4-メトキシフェニル)(フェニル)メトキシ]メチル}-4-ヒドロキシオキソラン-2-イル]-5-メチル-1,2,3,4-テトラヒドロピリミジン-2,4-ジオン5′-O-(4,4′-ジメトキシトリチル)チミジン5′-O-[ビス(4-メトキシフェニル)(フェニル)メチル]チミジン1-[5-O-(4,4′-ジメトキシトリチル)-2-デオキシ-β-D-リボフラノシル]-5-メチルピリミジン-2,4(1H,3H)-ジオン5′-O-[ビス(4-メトキシフェニル)フェニルメチル]チミジンDMT-DT5'-DMT-dTDMT-2'-dT5'-O-DMT-TDMT-THYMIDINEDMT-T,99%MIN.5'-O-DMT-2'-dT

DMT-TMFCD000101131-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione5'-O-DMT-dT5'-O-DMT-ThymidineSCHEMBL17755281-((2R,4S,5R)-5-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-4-hydroxytetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dioneC31H32N2O7

データベース識別子

CAS: 40615-39-2
PubChem CID: 162419
DTXSID: DTXSID1074961
ChEMBL: CHEMBL3143147
EC Number: 255-003-1
Nikkaji: J236.252J

物性

構造計算による物性

XLogP: 3.4
極性表面積: 107 Å²
水素結合供与体数: 2
水素結合受容体数: 7
回転可能結合数: 9
重原子数: 40
形式電荷: 0
複雑度: 879

実験および物理化学的性質

Chemical ClassesBiological Agents -> Nucleic Acids and Derivatives

Endocrine DisruptorsPotential endocrine disrupting compound

Physical DescriptionPowder; [Alfa Aesar MSDS]

物理化学的性質

融点: 114 · 114-116 °C (subl.)(lit.)
沸点: 618.41 °C · 618.41°C (rough estimate)
比重(密度): 1.2483 · 1.2483 (rough estimate)
蒸気圧: 0 Pa · 0Pa at 20℃
屈折率: 7 ° · 7 ° (C=1, MeOH)
貯蔵温度: 2 · 2-8°C
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 粉
酸解離定数(Pka): 9.55 · 9.55±0.10(Predicted)
色: ホワイトからオフホワイト
水溶解度: 3 mg/L · 3mg/L at 20℃
BRN: 599297 · 599297
安定性: 冷凍庫で保存
InChIKey: UBTJZUKVKGZHAD-UPRLRBBYSA-N
SMILES: COc1ccc(cc1)C(OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)(c4ccccc4)c5ccc(OC)cc5
LogP: 4.61 at · 4.61 at 20℃
CAS データベース: 40615 · 40615-39-2(CAS DataBase Reference)
EPAの化学物質情報: 5 · Thymidine, 5'-O-[bis(4-methoxyphenyl)phenylmethyl]- (40615-39-2)

化学的性質

化学的特性White Powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (95.7%): 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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 09-09-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/23991

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Thymidine 5'-triphosphate.

Hazard Classes and CategoriesSkin Irrit. 2 (95.7%)

安全データ

F: 1-3-10
wgk: 3
tsca: TSCA listed
hs_code: 29349990
risk_code: 36/37/38
化審法: (5)-6792
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
Hazard Classifications: Aquatic Chronic 4
ストレージクラス: 13 - Non Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationThymidine, 5'-O-[bis(4-methoxyphenyl)phenylmethyl]-: ACTIVE

応用分野 · 2 件

使用5'-O-(4,4'-Dimethoxytrityl)thymidine is used in the solid-phase synthesis of polynucleotides and polythymidylic acids by the block coupling phosphotriester method. Further, it is used in the stereoselective synthesis of 3'-deoxy-3'-threo-hydroxymethyl nucleoside. In addition to this, it is used as a research tool for antiviral and anticancer studies.

一般的な説明5′-O-(4,4′-Dimethoxytrityl)thymidine is a pyrimidine.