[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

C15H20FN3O8 — CID 157422702

IUPAC[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
SMILES[2H]C([2H])(OC(=O)[C@@H](N)C(C)C)[C@@]1(F)O[C@@]([2H])(n2cc(C=O)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H20FN3O8/c1-6(2)8(17)13(24)26-5-15(16)10(22)9(21)12(27-15)19-3-7(4-20)11(23)18-14(19)25/h3-4,6,8-10,12,21-22H,5,17H2,1-2H3,(H,18,23,25)/t8-,9+,10-,12+,15+/m0/s1/i5D2,12D
InChIKeyJHJJFJWILUQYDL-RBBODLSJSA-N
MW392.35 g/mol
LogP-2.21
Rot. Bonds6

About [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

[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 (PubChem CID 157422702) has the molecular formula C15H20FN3O8 and a molecular weight of 392.35 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID157422702
Molecular FormulaC15H20FN3O8
Molecular Weight392.35 g/mol
Exact Mass392.14
IUPAC Name[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
SMILES[2H]C([2H])(OC(=O)[C@@H](N)C(C)C)[C@@]1(F)O[C@@]([2H])(n2cc(C=O)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H20FN3O8/c1-6(2)8(17)13(24)26-5-15(16)10(22)9(21)12(27-15)19-3-7(4-20)11(23)18-14(19)25/h3-4,6,8-10,12,21-22H,5,17H2,1-2H3,(H,18,23,25)/t8-,9+,10-,12+,15+/m0/s1/i5D2,12D
InChIKeyJHJJFJWILUQYDL-RBBODLSJSA-N
XLogP-2.21
TPSA173.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 5-2.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-fluoro-2-methylidene-4-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate
CID 159542300
[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
[(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
1-[(2R,3R,4S,5S)-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]-2,4-dioxopyrimidine-5-carbaldehyde
CID 159682721
1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde;1-[(2R,3R,5R)-2-deuterio-5-fluoro-3-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde;1-[(2R,3R,5R)-5-[dideuterio-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde;1-[(2R,3R,5R)-5-fluoro-3-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde
CID 159000313
[(2S,3S,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-deuterio-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 157405772
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]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde;1-[(2R,3R,4S,5S)-2-deuterio-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde;1-[(2R,3R,4S,5S)-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde;1-[(2R,3R,4S,5S)-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
CID 162244332
1-[(2R,3R,4S,5S)-2-deuterio-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
CID 162244333
1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxyiodanuidyloxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
CID 163779643
1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione
CID 160924345
[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 22821026

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [2H]C([2H])(OC(=O)[C@@H](N)C(C)C)[C@@]1(F)O[C@@]([2H])(n2cc(C=O)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of [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?
The InChIKey is JHJJFJWILUQYDL-RBBODLSJSA-N. The full InChI is InChI=1S/C15H20FN3O8/c1-6(2)8(17)13(24)26-5-15(16)10(22)9(21)12(27-15)19-3-7(4-20)11(23)18-14(19)25/h3-4,6,8-10,12,21-22H,5,17H2,1-2H3,(H,18,23,25)/t8-,9+,10-,12+,15+/m0/s1/i5D2,12D.
What are the key properties of [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?
[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 has a molecular weight of 392.35 g/mol, XLogP of -2.21, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 157422702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).