基本情報
- CAS
113852-41-8- 標準SMILES
Nc1nc(N)c2ncn(CCOCP(=O)(O)O)c2n1- InChIKey
XHXFQGAZAVKMFF-UHFFFAOYSA-N- 分子式
- C8H13N6O4P
- 平均分子量
- 288.2 g/mol
- 単同位体質量
- 288.07358991
名称と識別子
- 優先名称
- 9-(2-Phosphonylmethoxyethyl)-2,6-diaminopurine
- IUPAC
- 2-(2,6-diaminopurin-9-yl)ethoxymethylphosphonic acid
- 英語名
- 9-(2-phosphonylmethoxyethyl)-2,6-diaminopurine
- 分子式
- C8H13N6O4P
- 分子量
- 288.2
名称と別名
Pmedap113852-41-89-(2-Phosphonylmethoxyethyl)-2,6-diaminopurinegs 05739-(2-phosphonomethoxyethyl)-2,6-diaminopurine5EX1YUR4DHGS-0573((2-(2,6-Diamino-9H-purin-9-yl)ethoxy)methyl)phosphonic acidDTXSID50150589Phosphonic acid, ((2-(2,6-diamino-9H-purin-9-yl)ethoxy)methyl)-{[2-(2,6-diamino-9h-purin-9-yl)ethoxy]methyl}phosphonic acidRefChem:107639
名称をさらに表示
Phosphonic acid, P-[[2-(2,6-diamino-9H-purin-9-yl)ethoxy]methyl]-sarcoma,replication,CMV,PMEDAP,Inhibitor,HIV,inhibit,mice,Human immunodeficiency virus,Cytomegalovirus,mortality,virus
DTXCID50730802-(2,6-diaminopurin-9-yl)ethoxymethylphosphonic acidUNII-5EX1YUR4DH5-(3-Hydroxy-2-phosphonomethoxypropyladenine)N-(2-Phosphonomethoxyethyl)-2,6-diaminopurinePME-DAPCHEMBL61733SCHEMBL215611
データベース識別子
- CAS
113852-41-8- PubChem CID
- 64988
- DTXSID
DTXSID50150589- ChEMBL
CHEMBL61733- UNII
- 5EX1YUR4DH
- Nikkaji
- J413.086C
物性
構造計算による物性
- XLogP
- -2.6
- 極性表面積
- 162 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 9
- 回転可能結合数
- 5
- 重原子数
- 19
- 形式電荷
- 0
- 複雑度
- 354
実験および物理化学的性質
DrugsPharmaceuticals -> Listed in ZINC15
物理化学的性質
- 沸点
- 748.7 · 748.7±70.0 °C(Predicted)
- 比重(密度)
- 2.03 · 2.03±0.1 g/cm3(Predicted)
- 貯蔵温度
- -20 °C · Store at -20°C
- 溶解性
- 0.1 M · 0.1 M NaOH : 14.29 mg/mL (49.58 mM; ultrasonic and adjust pH to 12 with NaOH)
- 酸解離定数(Pka)
- 2.37 · 2.37±0.10(Predicted)
- 外見
- Solid
- 色
- White to off-white
化学と産業
薬理情報
MeSH Pharmacological Classification
Substances that inhibit or prevent the proliferation of NEOPLASMS.
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.
Agents that suppress immune function by one of several mechanisms of action. Classical cytotoxic immunosuppressants act by inhibiting DNA synthesis. Others may act through activation of T-CELLS or by inhibiting the activation of HELPER CELLS. While immunosuppression has been brought about in the past primarily to prevent rejection of transplanted organs, new applications involving mediation of the effects of INTERLEUKINS and other CYTOKINES are emerging.
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