5'-Thymidylic acid

HCID 9700CAS 365-07-1

基本情報

標準SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: GYOZYWVXFNDGLU-XLPZGREQSA-N
分子式: C10H15N2O8P
平均分子量: 322.21 g/mol
単同位体質量: 322.05660207

概要

DTMP is the neutral species of thymidine 5'-monophosphate (2'-deoxythymidine 5'-monophosphate). It has a role as a fundamental metabolite. It is a conjugate acid of a dTMP(-). It is an enantiomer of a 1-(2-deoxy-5-O-phosphono-beta-L-ribofuranosyl)thymine.

名称と識別子

優先名称: 5'-Thymidylic acid
IUPAC: [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

名称と別名

dTMP5'-Thymidylic acidthymidine monophosphate365-07-1Thymidine 5'-monophosphate5-Methyl-dUMPThymidylateThymidine mononucleotideThymidine 5'-phosphateDeoxy TMPThymidine-5'-monophosphoric acidDeoxythymidine 5'-phosphate

名称をさらに表示

Deoxythymidine monophosphate5'-TMPDeoxyribosylthymine monophosphateThymidine 5'-phosphoric acidTMP (nucleotide)Deoxythymidylic acidthymidine-5'-monophosphateThymidine 5'-(dihydrogen phosphate)

データベース識別子

CAS: 365-07-1
PubChem CID: 9700
DTXSID: DTXSID60904171
ChEMBL: CHEMBL394429
ChEBI: CHEBI:17013
UNII: 43W3021X6C
Nikkaji: J150.344H

物性

構造計算による物性

XLogP: -2.8
極性表面積: 146 Å²
水素結合供与体数: 4
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: 529

実験および物理化学的性質

Chemical ClassesBiological Agents -> Nucleic Acids and Derivatives

DrugsPharmaceuticals -> Listed in ZINC15

Physical Description · 2 件

Solid; [Sigma-Aldrich MSDS]

Solid

Collision Cross Section · 4 件

163.84 Å² [M+H]+ [CCS Type: DT; Method: stepped-field]

173.1 Å² [M+Na]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

170 Å² [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine]

167.7 Å² [M-2H+Na]-

安全と法規制

危険有害性情報

Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]

化学と産業

薬理情報

Tissue LocationsFibroblasts

Cellular LocationsLysosome

Metabolite PathwaysBeta Ureidopropionase Deficiency

用途と製造

UsesA thymine nucleotide; [ChemIDplus]