3-[(2R,3R,4S,5R)-2-(2-Amino-6-Oxo-3H-Purin-9-Yl)-4-Hydroxy-5-(Hydroxymethyl)Oxolan-3-Yl]-1-Methyl-1-Nitroso-Urea
[CAS# 66779-33-7]

Identification

• Name: 3-[(2R,3R,4S,5R)-2-(2-Amino-6-Oxo-3H-Purin-9-Yl)-4-Hydroxy-5-(Hydroxymethyl)Oxolan-3-Yl]-1-Methyl-1-Nitroso-Urea
• Synonyms: 3-[(2R,3R,4S,5R)-2-(2-Amino-6-Oxo-3H-Purin-9-Yl)-4-Hydroxy-5-(Hydroxymethyl)Tetrahydrofuran-3-Yl]-1-Methyl-1-Nitroso-Urea; 3-[(2R,3R,4S,5R)-2-(2-Amino-6-Oxo-3H-Purin-9-Yl)-4-Hydroxy-5-(Hydroxymethyl)-3-Tetrahydrofuranyl]-1-Methyl-1-Nitrosourea; 3-[(2R,3R,4S,5R)-2-(2-Amino-6-Keto-3H-Purin-9-Yl)-4-Hydroxy-5-Methylol-Tetrahydrofuran-3-Yl]-1-Methyl-1-Nitroso-Urea
• Molecular Formula: C₁₂H₁₆N₈O₆
• Molecular Weight: 368.31
• CAS Registry Number: 66779-33-7
• SMILES: [C@@H]1(NC(N(N=O)C)=O)[C@@H]([C@H](O[C@H]1[N]3C2=C(C(N=C(N2)N)=O)N=C3)CO)O
• InChI: 1S/C12H16N8O6/c1-19(18-25)12(24)15-5-7(22)4(2-21)26-10(5)20-3-14-6-8(20)16-11(13)17-9(6)23/h3-5,7,10,21-22H,2H2,1H3,(H,15,24)(H3,13,16,17,23)/t4-,5-,7-,10-/m1/s1
• InChIKey: HWZBZVGVNVRVQR-QYYRPYCUSA-N

Properties

• Density: 2.115g/cm³ (Cal.)