[(2S,3S,4R,5R)-5-deuterio-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;[dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate;[dideuterio-[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate;[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

C57H82F4N12O23S4 — CID 161097408

About [(2S,3S,4R,5R)-5-deuterio-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;[dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate;[dideuterio-[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate;[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

[(2S,3S,4R,5R)-5-deuterio-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;[dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate;[dideuterio-[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate;[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 161097408) has the molecular formula C57H82F4N12O23S4 and a molecular weight of 1513.64 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-deuterio-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;[dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate;[dideuterio-[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate;[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-5-deuterio-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;[dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate;[dideuterio-[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate;[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
• PubChem CID: 161097408
• Molecular Formula: C57H82F4N12O23S4
• Molecular Weight: 1513.64 g/mol
• Exact Mass: 1512.48
• IUPAC Name: [(2S,3S,4R,5R)-5-deuterio-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;[dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate;[dideuterio-[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate;[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
• SMILES: CC(C)[C@H](N)C(=O)OC[C@@]1(F)O[C@@H](n2ccc(=S)[nH]c2=O)[C@H](O)[C@@H]1O.[2H]C([2H])(OC(=O)[C@@H](N)C(C)C)[C@@]1(F)O[C@@H](n2ccc(=S)[nH]c2=O)[C@H](O)[C@@H]1O.[2H]C([2H])(OC(=O)[C@@H](N)C(C)C)[C@@]1(F)O[C@@]([2H])(N2C=CC(=S)NC2=C)[C@H](O)[C@@H]1O.[2H][C@@]1(n2ccc(=S)[nH]c2=O)O[C@](F)(COC(=O)[C@@H](N)C(C)C)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C15H22FN3O5S.3C14H20FN3O6S/c1-7(2)10(17)14(22)23-6-15(16)12(21)11(20)13(24-15)19-5-4-9(25)18-8(19)3;3*1-6(2)8(16)12(21)23-5-14(15)10(20)9(19)11(24-14)18-4-3-7(25)17-13(18)22/h4-5,7,10-13,20-21H,3,6,17H2,1-2H3,(H,18,25);3*3-4,6,8-11,19-20H,5,16H2,1-2H3,(H,17,22,25)/t10-,11+,12-,13+,15+;3*8-,9+,10-,11+,14+/m0000/s1/i6D2,13D;11D;5D2
• InChIKey: UHYWYJSLZXKGRD-NBKNPZMASA-N
• XLogP: -2.48
• TPSA: 536.68 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 35
• Rotatable Bonds: 20
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1513.64
LogP ≤ 5	-2.48
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-deuterio-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;[dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate;[dideuterio-[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate;[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [(2S,3S,4R,5R)-5-deuterio-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;[dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate;[dideuterio-[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate;[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (CID 161097408) is [(2S,3S,4R,5R)-5-deuterio-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;[dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate;[dideuterio-[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate;[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for [(2S,3S,4R,5R)-5-deuterio-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;[dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate;[dideuterio-[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate;[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for [(2S,3S,4R,5R)-5-deuterio-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;[dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate;[dideuterio-[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate;[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OC[C@@]1(F)O[C@@H](n2ccc(=S)[nH]c2=O)[C@H](O)[C@@H]1O.[2H]C([2H])(OC(=O)[C@@H](N)C(C)C)[C@@]1(F)O[C@@H](n2ccc(=S)[nH]c2=O)[C@H](O)[C@@H]1O.[2H]C([2H])(OC(=O)[C@@H](N)C(C)C)[C@@]1(F)O[C@@]([2H])(N2C=CC(=S)NC2=C)[C@H](O)[C@@H]1O.[2H][C@@]1(n2ccc(=S)[nH]c2=O)O[C@](F)(COC(=O)[C@@H](N)C(C)C)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2S,3S,4R,5R)-5-deuterio-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;[dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate;[dideuterio-[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate;[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?

The InChIKey is UHYWYJSLZXKGRD-NBKNPZMASA-N. The full InChI is InChI=1S/C15H22FN3O5S.3C14H20FN3O6S/c1-7(2)10(17)14(22)23-6-15(16)12(21)11(20)13(24-15)19-5-4-9(25)18-8(19)3;3*1-6(2)8(16)12(21)23-5-14(15)10(20)9(19)11(24-14)18-4-3-7(25)17-13(18)22/h4-5,7,10-13,20-21H,3,6,17H2,1-2H3,(H,18,25);3*3-4,6,8-11,19-20H,5,16H2,1-2H3,(H,17,22,25)/t10-,11+,12-,13+,15+;3*8-,9+,10-,11+,14+/m0000/s1/i6D2,13D;11D;5D2;.

What are the key properties of [(2S,3S,4R,5R)-5-deuterio-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;[dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate;[dideuterio-[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate;[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?

[(2S,3S,4R,5R)-5-deuterio-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;[dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate;[dideuterio-[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate;[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 1513.64 g/mol, XLogP of -2.48, 20 rotatable bonds, 16 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-5-deuterio-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;[dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate;[dideuterio-[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate;[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 161097408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).