5'-O-(p,p'-Dimethoxytrityl)thymidin

5'-O-(4,4'-Dimethoxytrityl)thymidine

HCID 162419CAS 40615-39-2

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Grundinformationen

Standard-SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIKey: UBTJZUKVKGZHAD-UPRLRBBYSA-N
Summenformel: C31H32N2O7
Durchschnittliche Molmasse: 544,6 g/mol
Monoisotopische Masse: 544,22095136

Namen und Bezeichner

Bevorzugter Name: 5'-O-(4,4'-Dimethoxytrityl)thymidine
IUPAC: 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
Lokaler Name: 5'-O-(p,p'-Dimethoxytrityl)thymidin
Englischer Name: 5'-O-Dimethoxytrityl-deoxythymidine
Summenformel: C31H32N2O7
Molmasse: 544.59

Namen und Synonyme

40615-39-25'-O-(4,4'-Dimethoxytrityl)thymidineThymidine, 5'-O-[bis(4-methoxyphenyl)phenylmethyl]-5'-O-DimethyltritylthymidineDTXSID1074961Thymidine, 5'-O-(bis(4-methoxyphenyl)phenylmethyl)-5'-O-Dimethoxytritylthymidine5-DMTTRefChem:100848DTXCID8039790255-003-15'-O-Dimethoxytrityl-deoxythymidine

Weitere Namen anzeigen

DMT-DT5'-DMT-dTDMT-2'-dT5'-O-DMT-TDMT-THYMIDINEDMT-T,99%MIN.5'-O-DMT-2'-dT

DMT-TMFCD000101131-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione5'-O-DMT-dT5'-O-DMT-ThymidineSCHEMBL17755281-((2R,4S,5R)-5-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-4-hydroxytetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dioneC31H32N2O7

Datenbank-Bezeichner

CAS: 40615-39-2
PubChem CID: 162419
DTXSID: DTXSID1074961
ChEMBL: CHEMBL3143147
EC Number: 255-003-1
Nikkaji: J236.252J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,4
Polarare Oberfläche (TPSA): 107 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 7
Frei drehbare Bindungen: 9
Schwere Atome: 40
Formalladung: 0
Komplexität: 879

Experimentelle und physikochemische Eigenschaften

Chemical ClassesBiological Agents -> Nucleic Acids and Derivatives

Endocrine DisruptorsPotential endocrine disrupting compound

Physical DescriptionPowder; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 114 · 114-116 °C (subl.)(lit.)
Siedepunkt: 618.41 °C · 618.41°C (rough estimate)
Dichte: 1.2483 · 1.2483 (rough estimate)
Dampfdruck: 0 Pa · 0Pa at 20℃
Brechungsindex: 7 ° · 7 ° (C=1, MeOH)
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Powder
pka: 9.55 · 9.55±0.10(Predicted)
Farbe: White to off-white
Wasserlöslichkeit: 3 mg/L · 3mg/L at 20℃
BRN: 599297 · 599297
Stabilität: Store in Freezer
InChIKey: UBTJZUKVKGZHAD-UPRLRBBYSA-N
SMILES: COc1ccc(cc1)C(OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)(c4ccccc4)c5ccc(OC)cc5
LogP: 4.61 at · 4.61 at 20℃
CAS Datenbank: 40615 · 40615-39-2(CAS DataBase Reference)
EPA chemische Informationen: 5 · Thymidine, 5'-O-[bis(4-methoxyphenyl)phenylmethyl]- (40615-39-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (95.7%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 09-09-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/23991

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Thymidine 5'-triphosphate.

Hazard Classes and CategoriesSkin Irrit. 2 (95.7%)

Sicherheitsdaten

F: 1-3-10
wgk: 3
tsca: TSCA listed
hs_code: 29349990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
Speicherklasse: 13 - Non Combustible Solids
Hazard Classifications: Aquatic Chronic 4

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationThymidine, 5'-O-[bis(4-methoxyphenyl)phenylmethyl]-: ACTIVE

Anwendungen · 1 Eintrag

Verwenden5'-O-(4,4'-Dimethoxytrityl)thymidine is used in the solid-phase synthesis of polynucleotides and polythymidylic acids by the block coupling phosphotriester method. Further, it is used in the stereoselective synthesis of 3'-deoxy-3'-threo-hydroxymethyl nucleoside. In addition to this, it is used as a research tool for antiviral and anticancer studies.