シチジン 5'-モノりん酸
5'-Cytidylic acid
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基本情報
- CAS
63-37-6- 標準SMILES
Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1- InChIKey
IERHLVCPSMICTF-XVFCMESISA-N- 分子式
- C9H14N3O8P
- 平均分子量
- 323.2 g/mol
- 単同位体質量
- 323.05185141
概要
Cytidine 5'-monophosphate is a pyrimidine ribonucleoside 5'-monophosphate having cytosine as the nucleobase. It has a role as a mouse metabolite, an Escherichia coli metabolite and a human metabolite. It is a cytidine 5'-phosphate and a pyrimidine ribonucleoside 5'-monophosphate. It is a conjugate acid of a cytidine 5'-monophosphate(2-).
名称と識別子
- 優先名称
- 5'-Cytidylic acid
- IUPAC
- [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
- 現地名
- シチジン 5'-モノりん酸
- 英語名
- Cytidine 5’-monophosphate
- 分子式
- C9H14N3O8P
- 分子量
- 323.2
名称と別名
5'-CYTIDYLIC ACIDDTXSID508893225'-CYTIDYLIC ACID (USP-RS)5'-CYTIDYLIC ACID [USP-RS]RefChem:6771DTXCID701028585200-556-663-37-6Cytidine 5'-monophosphateCytidine monophosphatecytidylic acidCytidine-5'-monophosphate
名称をさらに表示
シチジン 5'-モノりん酸シチジンモノホスファート5'-シチジル酸シチジンモノ(二水素ホスファート)シチジル酸シチジン5'-りん酸シチジン-5'-りん酸シチジン-5′-一りん酸水和物シチジン5'-一りん酸シチジン‐5′‐一りん酸水和物5'-シチジル酸一水和物(CMP)シチジン 5'-一りん酸水和物5′-シチジル酸シチジン 5′-一リン酸シチジン5'リン酸CMP5'-CYTIDINE MONOPHOSPHATECYTIDINE-5'-MONOPHOSPHORIC ACIDC-5-PC-5'-PCMP.H2
5'-CMPcytidylateCytidine 5'-phosphateCMP (nucleotide)Cytidine 5'-phosphoric acidCytidine 5'-monophosphoric acid((2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl dihydrogen phosphateCytidine 5'-(dihydrogenphosphate)
物性
構造計算による物性補完中
- XLogP
- -3.4
- 極性表面積
- 175 Ų
- 水素結合供与体数
- 5
- 水素結合受容体数
- 8
- 回転可能結合数
- 4
- 重原子数
- 21
- 形式電荷
- 0
- 複雑度
- 531
実験および物理化学的性質
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesCrystal structure
Melting Point233 °C
Physical DescriptionSolid
Collision Cross Section
164.4 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
166.3 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
163 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine]
168.77 Ų [M+H]+ [CCS Type: DT; Method: stepped-field]
165.1 Ų [M-H]-
物理化学的性質
- 融点
- 222 °C · ~222 °C (dec.)
- 沸点
- 678.1 · 678.1±65.0 °C(Predicted)
- 比重(密度)
- 2.15 · 2.15±0.1 g/cm3(Predicted)
- 屈折率
- 9.8 ° · 9.8 ° (C=1, 0.5mol/L Na2HPO4)
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- 水（少し、加熱）
- 外見
- 結晶性
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 94.4% (17 of 18) of all reports.
Not Classified
Aggregated GHS information provided per 18 reports by companies from 3 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
REACH registered substance: Cytidine 3'-(dihydrogen phosphate) (EC: 200-556-6)
5'-Cytidylic acid: 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 CategoriesNot Classified
安全と保護具
Protective Action Criteria (PAC)
4.3 [mg/m3]
48 [mg/m3]
290 [mg/m3]
安全データ
- F
- 10-21
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- HA3980000
- 毒性
- LD50 intraperitoneal in mouse: > 1gm/kg
- hs_code
- 29349990
- risk_code
- 20/21/22-36/37/38
- 化審法
- (8)-281
- hazard_code
- Xn,Xi
- safety_code
- 24/25-37/39-36-26
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
Tissue LocationsAll Tissues
Cellular LocationsExtracellular
Metabolite PathwaysAmikacin Action Pathway
用途と製造
UsesUse (kg; approx.) in Germany (2009): >25
General Manufacturing Information5'-Cytidylic acid: ACTIVE
応用分野
解説cytidine monophosphate．C9H14N3O8P(323.20)．シチジン5′-リン酸(5′-CMP)，シチジン3′-リン酸(3′-CMP)，シチジン2′-リン酸(2′-CMP)の3種類の異性体が存在する．5′-CMPは分解点233 ℃．[α]D＋27.1°(水)．pK 4.5．λmax 280 nm(ε 13.2×103，pH 2)，271 nm(ε 9.1×103，pH 7)．
使用Cytidine 5'-monophosphate (5'-CMP) is a key intermediate in the production of nucleotide derivatives and has been widely used in the food, agriculture and pharmaceutical industries.
調製方法
As a key intermediate in preparing several nucleotide derivatives, cytidine 5′-monophosphate (5′-CMP) is widely applied in food and pharmaceutical industries. Enzymatic synthesis of 5′-CMP is catalyzed by cytidine kinase (CK, EC 2.7.1.213), a type of nucleoside kinase that belongs to the PfkB family. Li et al. constructed a highly efficient biosynthesis system for manufacturing 5′-CMP in vitro. CK was used for the biotransformation of cytidine to 5′-CMP, while polyphosphate kinase (PPK) was coupled for adenosine triphosphate regeneration. Both CK and PPK were selected from extremophiles, possessing great potential for biocatalytic synthesis. After optimization, 96 mM 5′-CMP was produced within 6 h, and the yield reached nearly 100%[1].
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