2,5-Methano-5H,9H-pyrimido(2,1-b)(1,5,3)dioxazepin-9-one, 2,3-dihydro-3-(hydroxymethyl)-8-methyl-, (2R,3R,5R)-

HCID 457982CAS 15981-92-7

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Grundinformationen

Standard-SMILES: Cc1cn2c(nc1=O)O[C@@H]1C[C@H]2O[C@@H]1CO
InChIKey: JCSNHEYOIASGKU-BWZBUEFSSA-N
Summenformel: C10H12N2O4
Durchschnittliche Molmasse: 224,21 g/mol

Namen und Bezeichner

Bevorzugter Name: 2,5-Methano-5H,9H-pyrimido(2,1-b)(1,5,3)dioxazepin-9-one, 2,3-dihydro-3-(hydroxymethyl)-8-methyl-, (2R,3R,5R)-
IUPAC: (1R,9R,10R)-10-(hydroxymethyl)-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
Englischer Name: 2,3'-Anhydrothymidine
Summenformel: C10H12N2O4
Molmasse: 224.21

Namen und Synonyme

Anhydrothymidine15981-92-7O2,3'-Cyclothymidine2,3'-O-CyclothymidineNSC 1446012,5-Methano-5H,9H-pyrimido(2,1-b)(1,5,3)dioxazepin-9-one, 2,3-dihydro-3-(hydroxymethyl)-8-methyl-2,5-Methano-5H,9H-pyrimido(2,1-b)(1,5,3)dioxazepin-9-one, 2,3-dihydro-3-(hydroxymethyl)-8-methyl-, (2R,3R,5R)-2,5-Methano-5H,9H-pyrimido[2,1-b][1,5,3]dioxazepin-9-one, 2,3-dihydro-3-(hydroxymethyl)-8-methyl-2,5-Methano-5H,9H-pyrimido[2,1-b][1,5,3]dioxazepin-9-one, 2,3-dihydro-3-(hydroxymethyl)-8-methyl-, (2R,3R,5R)-RefChem:2477242,3'-ANHYDROTHYMIDINEAHT

Weitere Namen anzeigen

2,3'-Anhydro-D-thymidine2’-Deoxy-3’,2-anhydro-5-methyluridine2,3'-Anhydro-1-(2'-deoxy--D-threo-pentofuranosyl)thymine2,3’-Anhydrothymidine, 2’-Deoxy-3’,2-anhydro-5-methyluridine(2R,3R,5R)-2,3-Dihydro-3-(hydroxyMethyl)-8-Methyl-2,5-Methano-5H,9H-pyriMido[2,1-b][1,5,3]dioxazepin-9-one

NSC144601(2R,3R,5R)-3-(Hydroxymethyl)-8-methyl-2,3-dihydro-2,5-methanopyrimido[2,1-b][1,5,3]dioxazepin-9(5H)-one2,3??-Anhydrothymidinehydroxymethyl(methyl)[?]oneorb1907865CHEMBL3144335SCHEMBL20595775TNU1139

Datenbank-Bezeichner

CAS: 15981-92-7
PubChem CID: 457982
ChEMBL: CHEMBL3144335
Nikkaji: J1.162.067A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,4
Polarare Oberfläche (TPSA): 71,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 16
Formalladung: 0
Komplexität: 404

Physikochemische Eigenschaften

Schmelzpunkt: 246 · 246-247oC
Siedepunkt: 381.8 · 381.8±52.0 °C(Predicted)
Dichte: 1.72 · 1.72±0.1 g/cm3(Predicted)
storage temp.: 20 °C · −20°C
Löslichkeit: DMSO (Slightly), Methanol (Slightly, Heated)
Aggregatzustand: Solid
pka: 13.97 · 13.97±0.10(Predicted)
Farbe: White
InChI: 1S/C10H12N2O4/c1-5-3-12-8-2-6(7(4-13)15-8)16-10(12)11-9(5)14/h3,6-8,13H,2,4H2,1H3/t6-,7-,8-/m1/s1
InChIKey: JCSNHEYOIASGKU-BWZBUEFSSA-N
SMILES: CC1=C[N@@H]2[C@H]3C[C@@H](OC2=NC1=O)[C@@H](CO)O3