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Substance Detail CAS Registry Number 3736-77-4 Key Physical Properties Value Condition Molecular Weight 226.19 - Melting Point (Experimental) 234-235 °C - Boiling Point (Predicted) 456.3±55.0 °C Press: 760 Torr Density (Predicted) 2.01±0.1 g/cm3 Temp: 20 °C; Press: 760 Torr pKa (Predicted) 12.55±0.40 Most Acidic Temp: 25 °C Other Names and Identifiers Canonical SMILES O=C1N=C2OC3C(O)C(OC3N2C=C1)CO Isomeric SMILES O[C@H]1[C@]2([C@](N3C(O2)= NC (= O) c = C3) (O [C @@ h] 1co) [h]) [h]) [h]) [h]) [h]) [h]) [h]) [h]) [h]) [h]) [h]) [h]) [h]) [h]) [h]) [h]) [h]) [h]) [h]) [h]) [h]) [h]) [h]) [h]) [h]) [h]) [h]) [h]) [h]) [h]) [h]) [h]) [h]) [h]) [h]) [h]) [h]) [h]) [h]) [h]) [h]) [h]) [h]) -
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Substance Detail CAS Registry Number 104992-55-4 Key Physical Properties Value Condition Molecular Weight 988.19 - pKa (Predicted) 7.87±0.43 Most Acidic Temp: 25 °C Other Names and Identifiers Canonical SMILES N#CCCOP(OC1C(OC(N2C= NC=3C(= NC= NC32) NC (= O) C = 4c = CC4) C1 (C) C) C) C C (OC [OC 0 C @@ h] 1 [C @@ h] -
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