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Substance Detail CAS Registry Number 2140-71-8 Key Physical Properties Value Condition Molecular Weight 297.27 - Melting Point (Experimental) 233-235 °C Solvent: Methanol Density (Predicted) 1.98±0.1 g/cm3 Temp: 20 °C; Press: 760 Torr pKa (Predicted) 9.64±0.20 Most Acidic Temp: 25 °C Other Names and Identifiers Canonical SMILES O=C1N=C(N)NC2=C1N=CN2C3OC(CO)C(O)C3OC Isomeric SMILES O (c) [c@h] 1 [c@h] (n2c3 = c (n = c2) c (= o) n = c (n) n3) o [c@h] (co) [c@h] 1o inchi inchi = 1s/c11h15n5o5/c1-20-7 -.... -
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Substance Detail CAS Registry Number 251647-53-7 H302 Key Physical Properties Value Condition Molecular Weight 932.01 - 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 = CC = CC4) C1COCOC) COC (C = 5C = CC = CC5) (C6 = CC = C (OC) C = C6) C7 = CC = C (OC) C = C7) N (C (C) C) C (C) C Isomeric Smiles C(OC[C@@H]1[C@@H](OP(N(C(C)C)C(C)C)OCCC#N)[C@@H](OCCOC)[C@@H](O1)N2C=3C(N=C2)=C(NC(=O)C4=CC=CC=C4)N=CN3)(C5 =CC=C(OC)C=C5)(C... -
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