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

C15H21F2N3O5S — CID 159542300

IUPAC[dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-5-(5-fluoro-2-methylidene-4-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate
SMILES[2H]C([2H])(OC(=O)[C@@H](N)C(C)C)[C@@]1(F)O[C@@]([2H])(N2C=C(F)C(=S)NC2=C)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H21F2N3O5S/c1-6(2)9(18)14(23)24-5-15(17)11(22)10(21)13(25-15)20-4-8(16)12(26)19-7(20)3/h4,6,9-11,13,21-22H,3,5,18H2,1-2H3,(H,19,26)/t9-,10+,11-,13+,15+/m0/s1/i5D2,13D
InChIKeyZSDNAELGTLTUKI-KUVYGEFESA-N
MW396.43 g/mol
LogP-0.23
Rot. Bonds5

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

[dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-5-(5-fluoro-2-methylidene-4-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate (PubChem CID 159542300) has the molecular formula C15H21F2N3O5S and a molecular weight of 396.43 g/mol. Its IUPAC name is [dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-5-(5-fluoro-2-methylidene-4-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-5-(5-fluoro-2-methylidene-4-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate
PubChem CID159542300
Molecular FormulaC15H21F2N3O5S
Molecular Weight396.43 g/mol
Exact Mass396.14
IUPAC Name[dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-5-(5-fluoro-2-methylidene-4-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate
SMILES[2H]C([2H])(OC(=O)[C@@H](N)C(C)C)[C@@]1(F)O[C@@]([2H])(N2C=C(F)C(=S)NC2=C)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H21F2N3O5S/c1-6(2)9(18)14(23)24-5-15(17)11(22)10(21)13(25-15)20-4-8(16)12(26)19-7(20)3/h4,6,9-11,13,21-22H,3,5,18H2,1-2H3,(H,19,26)/t9-,10+,11-,13+,15+/m0/s1/i5D2,13D
InChIKeyZSDNAELGTLTUKI-KUVYGEFESA-N
XLogP-0.23
TPSA117.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-5-(5-fluoro-2-methylidene-4-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate with MolForge

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Related Compounds

[(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
[dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate
CID 157422702
1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-methylidene-4-oxopyrimidine-5-carbaldehyde
CID 159682722
1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one
CID 162195293
1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(8-methoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-methylidenepyrimidine-4-thione;1-[(2R,3R,4S,5S)-2-deuterio-5-fluoro-3,4-dihydroxy-5-[(8-methoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-ethynyl-4-sulfanylidenepyrimidin-2-one;1-[(2R,3R,4S,5S)-5-[dideuterio-[(8-methoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-4-sulfanylidenepyrimidin-2-one;5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(8-methoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 157329862
1-[(2R,3R,4S,5S)-5-[dideuterio(methoxy)methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one
CID 171581087
1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio(hydroxy)methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 158346563
[dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-5-(5-formyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphono hydrogen phosphate
CID 159323685
5-chloro-1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(8-methoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one;5-chloro-1-[(2R,3R,4S,5S)-2-deuterio-5-fluoro-3,4-dihydroxy-5-[(8-methoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;5-chloro-1-[(2R,3R,4S,5S)-5-[dideuterio-[(8-methoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;5-chloro-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(8-methoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 160943136
1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one
CID 161052967
1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 157170119
[(2R,3R,4R,5R)-5-(4-amino-2-methylidene-1-pyridinyl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 129147917

Frequently Asked Questions

What is the IUPAC name of [dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-5-(5-fluoro-2-methylidene-4-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-5-(5-fluoro-2-methylidene-4-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate (CID 159542300) is [dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-5-(5-fluoro-2-methylidene-4-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-5-(5-fluoro-2-methylidene-4-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-5-(5-fluoro-2-methylidene-4-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate is [2H]C([2H])(OC(=O)[C@@H](N)C(C)C)[C@@]1(F)O[C@@]([2H])(N2C=C(F)C(=S)NC2=C)[C@H](O)[C@@H]1O.
What is the InChIKey of [dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-5-(5-fluoro-2-methylidene-4-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is ZSDNAELGTLTUKI-KUVYGEFESA-N. The full InChI is InChI=1S/C15H21F2N3O5S/c1-6(2)9(18)14(23)24-5-15(17)11(22)10(21)13(25-15)20-4-8(16)12(26)19-7(20)3/h4,6,9-11,13,21-22H,3,5,18H2,1-2H3,(H,19,26)/t9-,10+,11-,13+,15+/m0/s1/i5D2,13D.
What are the key properties of [dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-5-(5-fluoro-2-methylidene-4-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate?
[dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-5-(5-fluoro-2-methylidene-4-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 396.43 g/mol, XLogP of -0.23, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-5-(5-fluoro-2-methylidene-4-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 159542300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).