CAS 634907-30-5 2',3'-Didehydro-3'-deoxy-4'-ethynylthymidine (HCID 3008897)

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Grundinformationen

CAS: 634907-30-5
Standard-SMILES: C#C[C@@]1(CO)C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIKey: OSYWBJSVKUFFSU-SKDRFNHKSA-N
Summenformel: C12H12N2O4
Durchschnittliche Molmasse: 248,23 g/mol
Monoisotopische Masse: 248,07970687

Namen und Bezeichner

Bevorzugter Name: 2',3'-Didehydro-3'-deoxy-4'-ethynylthymidine
IUPAC: 1-[(2R,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione
Englischer Name: Censavudine
Summenformel: C12H12N2O4
Molmasse: 248.24

Namen und Synonyme

Censavudine634907-30-54'-Ed4T2',3'-Didehydro-3'-deoxy-4'-ethynylthymidinecensavudina6IE83O6NGACensavudine, 4'-ethynyl-d4tDTXSID502128934'-ethynyl-2',3'-didehydro-3'-deoxythymidinecensavudinumDDD-ETRefChem:124326

Weitere Namen anzeigen

OBP601OBP 601BMS 986001FestinavirThymidine, 2',3'-didehydro-3'-deoxy-4'-ethynyl-1-((2R,5R)-5-ethynyl-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione

DTXCID801353841-((2R,5R)-5-ethynyl-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl)-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione4'-ethynylstavudineOBP-601BMS-9860014'-Ethynyl D4T4'-Ethynyl-d4T1-[(2R,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione

Datenbank-Bezeichner

CAS: 634907-30-5
PubChem CID: 3008897
DTXSID: DTXSID50212893

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,7
Polarare Oberfläche (TPSA): 78,9 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 18
Formalladung: 0
Komplexität: 513

Physikochemische Eigenschaften

Schmelzpunkt: 207 · 207-209℃
Dichte: 1.42 · 1.42±0.1 g/cm3(Predicted)
storage temp.: 4 °C, · 4°C, away from moisture
Löslichkeit: 52 mg/mL · DMSO : 52 mg/mL (209.48 mM; Need ultrasonic)
pka: 9.47 · 9.47±0.10(Predicted)
Aggregatzustand: Solid
Farbe: Light yellow to yellow
InChI: InChI=1S/C12H12N2O4/c1-3-12(7-15)5-4-9(18-12)14-6-8(2)10(16)13-11(14)17/h1,4-6,9,15H,7H2,2H3,(H,13,16,17)/t9-,12+/m1/s1
InChIKey: OSYWBJSVKUFFSU-SKDRFNHKSA-N
SMILES: OC[C@@]1(C#C)O[C@@H](N2C=C(C)C(=O)NC2=O)C=C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H341 (100%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]；H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]

P203, P260, P280, P318, P319, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesMuta. 2 (100%)；STOT RE 2 (100%)

Sicherheitsdaten

Alarmwort: Warnung
Gefahrenhinweise: Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H341

Chemie und Industrie

Anwendungen

VerwendenFestinavir is a modified nucleoside which has been shown great in vitro activity against HIV-2. It has also been used as potent inhibitor against entecavir-resistant hepatitis B.