CAS 132-06-9 Inosine Triphosphate (HCID 135398643)

基本情報

CAS: 132-06-9
標準SMILES: O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: HAEJPQIATWHALX-KQYNXXCUSA-N
分子式: C10H15N4O14P3
平均分子量: 508.17 g/mol
単同位体質量: 507.97976216

概要

ITP is the inosine phosphate that has a triphosphate group at the 5'-position. It is an intermediate in the metabolism of purine. It has a role as a mouse metabolite, an Escherichia coli metabolite and a human metabolite. It is an inosine phosphate and a purine ribonucleoside 5'-triphosphate. It is a conjugate acid of an ITP(3-) and an ITP(4-).

名称と識別子

優先名称: Inosine Triphosphate
IUPAC: [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
現地名: イノシン5'-三りん酸
英語名: inosine 5'-(tetrahydrogen triphosphate)
分子式: C10H15N4O14P3
分子量: 508.17

名称と別名

inosine triphosphate132-06-9Inosine 5'-(tetrahydrogen triphosphate)212A76R77XDTXSID8074499[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate(((((((2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-9H-purin-9-yl)oxolan-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)phosphonic acid(((2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl)methoxy-hydroxyphosphoryl) phosphono hydrogen phosphate({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-9H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acidTriphosphate, InosineRefChem:389064DTXCID4034071

名称をさらに表示

イノシン5'-三りん酸イノシン三りん酸({[({[(2R,3S,4R,5R)-3,4-ジヒドロキシ-5-(6-オキソ-6,9-ジヒドロ-1H-プリン-9-イル)オキソラン-2-イル]メトキシ}(ヒドロキシ)ホスホリル)オキシ](ヒドロキシ)ホスホリル}オキシ)ホスホン酸イノシン5′-三りん酸Inosine-5''-triphosphoInosine 5'-triphosphoric acidInosine-5'-triphosphate disodium salt (ITP)

物性

構造計算による物性

XLogP: -5.1
極性表面積: 269 Å²
水素結合供与体数: 7
水素結合受容体数: 16
回転可能結合数: 8
重原子数: 31
形式電荷: 0
複雑度: 880

実験および物理化学的性質

Solubility903.5 mg/mL

Physical DescriptionSolid

Collision Cross Section · 3 件

187.3 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

182.8 Å² [M+Na-2H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

196.8 Å² [M+Na]+

物理化学的性質

比重(密度): 2.63 · 2.63±0.1 g/cm3(Predicted)
酸解離定数(Pka): 3 · pK3:2.2(-2);pK4:6.92(-3);pk5:7.68(-4) (25°C)
EPAの化学物質情報: Inosine triphosphate (132-06-9)

化学と産業

薬理情報

Tissue LocationsErythrocyte

Cellular LocationsCytoplasm

Metabolite PathwaysAdenine phosphoribosyltransferase deficiency (APRT)

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化合物ノート

読み込み中…

イノシン5'-三りん酸