1-[(2R,3R,4S,5R)-3,4-Dihydroxy-5-(Hydroxymethyl)Oxolan-2-Yl]-5-(Methylaminomethyl)-2-Sulfanylidenepyrimidin-4-One
[CAS# 32860-54-1]

Identification

• Name: 1-[(2R,3R,4S,5R)-3,4-Dihydroxy-5-(Hydroxymethyl)Oxolan-2-Yl]-5-(Methylaminomethyl)-2-Sulfanylidenepyrimidin-4-One
• Synonyms: 1-[(2R,3R,4S,5R)-3,4-Dihydroxy-5-(Hydroxymethyl)Tetrahydrofuran-2-Yl]-5-(Methylaminomethyl)-2-Thioxo-Pyrimidin-4-One; 1-[(2R,3R,4S,5R)-3,4-Dihydroxy-5-(Hydroxymethyl)-2-Tetrahydrofuranyl]-5-(Methylaminomethyl)-2-Thioxo-4-Pyrimidinone; 1-[(2R,3R,4S,5R)-3,4-Dihydroxy-5-Methylol-Tetrahydrofuran-2-Yl]-5-(Methylaminomethyl)-2-Thioxo-Pyrimidin-4-One
• Molecular Formula: C₁₁H₁₇N₃O₅S
• Molecular Weight: 303.33
• CAS Registry Number: 32860-54-1
• SMILES: [C@H]2(N1C(NC(C(=C1)CNC)=O)=S)[C@@H]([C@H](O)[C@H](O2)CO)O
• InChI: 1S/C11H17N3O5S/c1-12-2-5-3-14(11(20)13-9(5)18)10-8(17)7(16)6(4-15)19-10/h3,6-8,10,12,15-17H,2,4H2,1H3,(H,13,18,20)/t6-,7-,8-,10-/m1/s1
• InChIKey: HXVKEKIORVUWDR-FDDDBJFASA-N

Properties

• Density: 1.585g/cm³ (Cal.)

References

• (1): Yasumitsu Ogra and Yasumi Anan. Selenometabolomics: Identification of selenometabolites and specification of their biological significance by complementary use of elemental and molecular mass spectrometry, J. Anal. Atom. Spectrosc., 2009, 24, 1477.