基本情報
- CAS
103913-16-2- 標準SMILES
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]1CO- InChIKey
LMJVXGOFWKVXAW-OXOINMOOSA-N- 分子式
- C10H13N5O3
- 平均分子量
- 251.24 g/mol
- 単同位体質量
- 251.10183928
概要
Oxetanocin A is a nucleoside analogue found in Bacillus megaterium in which an adenine moiety is attached to position 2 of a of an oxetane ring which is substituted at positions 3 and 4 by hydroxymethyl groups. It has a role as an antibacterial agent, an anti-HIV agent and a bacterial metabolite. It is a primary alcohol, a diol, a member of oxetanes and a nucleoside analogue. It is functionally related to an adenine.
名称と識別子
- 優先名称
- Oxetanocin
- IUPAC
- [(2R,3R,4S)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)oxetan-3-yl]methanol
- 現地名
- 9-[(2R)-3α,4β-ジ(ヒドロキシメチル)オキセタン-2β-イル]-6-アミノ-9H-プリン
- 英語名
- oxetanocin
- 分子式
- C10H13N5O3
- 分子量
- 251.24
名称と別名
Oxetanocin AOxetanocin103913-16-2NK 84-02189-(3,4-bis(hydroxymethyl)-2-oxetanyl)adenine[(2R,3R,4S)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)oxetan-3-yl]methanol9-((2R,3R,4S)-3,4-Bis(hydroxymethyl)-2-oxetanyl)adenineCHEBI:86012DTXSID701461419-[(2R,3R,4S)-3,4-bis(Hydroxymethyl)-2-oxetanyl]adenine((2R,3R,4S)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)oxetan-3-yl)methanoloxetanocin A (Oxt-A)
名称をさらに表示
9-[(2R)-3α,4β-ジ(ヒドロキシメチル)オキセタン-2β-イル]-6-アミノ-9H-プリンオキセタノシンAオキセタノシン(2S)-4α-(6-アミノ-9H-プリン-9-イル)-2α,3β-オキセタンジメタノール[(2S,3R,4R)-4-(6-アミノ-9H-プリン-9-イル)-3-(ヒドロキシメチル)オキセタン-2-イル]メタノールNK-84-0218(2S)-4α-(6-Amino-9H-purin-9-yl)-2α,3β-oxetanedimethanol
RefChem:168901DTXCID2068632(-)-Oxetanocin[(2S,3R,4R)-4-(6-amino-9H-purin-9-yl)oxetane-2,3-diyl]dimethanol(-)-oxetanocin A2,3-Oxetanedimethanol, 4-(6-amino-9H-purin-9-yl)-, (2S-(2-alpha,3-beta,4-alpha))-CHEMBL116430JF5YU6T497
物性
構造計算による物性
- XLogP
- -1.4
- 極性表面積
- 119 Ų
- 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
- 3
- 重原子数
- 18
- 形式電荷
- 0
- 複雑度
- 307
物理化学的性質
- 融点
- 197 °C · 197 °C
- 沸点
- 602.085 · 602.085±65.00 °C(Press: 760.00 Torr)(predicted)
- 比重(密度)
- 1.92 · 1.920±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 酸解離定数(Pka)
- 14.438 · 14.438±0.10(predicted)
化学と産業
薬理情報
MeSH Pharmacological Classification
Agents used in the prophylaxis or therapy of VIRUS DISEASES. Some of the ways they may act include preventing viral replication by inhibiting viral DNA polymerase; binding to specific cell-surface receptors and inhibiting viral penetration or uncoating; inhibiting viral protein synthesis; or blocking late stages of virus assembly.
Substances that inhibit the growth or reproduction of BACTERIA.
応用分野
使用Oxetanocin is a potent antitumor, antiviral and antibacterial compound.
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補足説明
定義ChEBI: A nucleoside analogue found in Bacillus megaterium in which an adenine moiety is attached to position 2 of a of an oxetane ring which is substituted at positions 3 and 4 by hydroxymethyl groups.
関連反応
4 件
化合物ノート
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