(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid

C13H19FN3O9P — CID 87400870

IUPAC(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid
SMILES[2H]C([2H])([2H])[C@]1(COP(=O)(O)N[C@@H](C)C(=O)O)O[C@@H](n2cc[13c](=O)[nH]c2=O)[C@H](F)[C@@H]1O
InChIInChI=1S/C13H19FN3O9P/c1-6(11(20)21)16-27(23,24)25-5-13(2)9(19)8(14)10(26-13)17-4-3-7(18)15-12(17)22/h3-4,6,8-10,19H,5H2,1-2H3,(H,20,21)(H,15,18,22)(H2,16,23,24)/t6-,8+,9-,10+,13+/m0/s1/i2D3,7+1
InChIKeyIKRDJBUMEJFHQW-STAPAFBMSA-N
MW415.29 g/mol
LogP-1.30
Rot. Bonds8

About (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid

(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid (PubChem CID 87400870) has the molecular formula C13H19FN3O9P and a molecular weight of 415.29 g/mol. Its IUPAC name is (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid
PubChem CID87400870
Molecular FormulaC13H19FN3O9P
Molecular Weight415.29 g/mol
Exact Mass415.11
IUPAC Name(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid
SMILES[2H]C([2H])([2H])[C@]1(COP(=O)(O)N[C@@H](C)C(=O)O)O[C@@H](n2cc[13c](=O)[nH]c2=O)[C@H](F)[C@@H]1O
InChIInChI=1S/C13H19FN3O9P/c1-6(11(20)21)16-27(23,24)25-5-13(2)9(19)8(14)10(26-13)17-4-3-7(18)15-12(17)22/h3-4,6,8-10,19H,5H2,1-2H3,(H,20,21)(H,15,18,22)(H2,16,23,24)/t6-,8+,9-,10+,13+/m0/s1/i2D3,7+1
InChIKeyIKRDJBUMEJFHQW-STAPAFBMSA-N
XLogP-1.30
TPSA180.18 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 5-1.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 25050618
[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-N-[(2S)-1-oxo-1-propoxypropan-2-yl]phosphonamidic acid
CID 172580875
cyclopentyl (2S)-2-[[[(2R,3R,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
CID 122419472
propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 123508304
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate
CID 118302506
1-[(3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118233305
propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate
CID 123681577
1-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121431962
1-[(2R,3R,4R,5R)-5-(difluoromethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118294310
1-[(2R,3R,4R,5R)-5-ethoxy-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118191352
[(2R,3R,4R,5R)-3-acetyloxy-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methyl acetate
CID 87400907
1-[(2S,5S)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123987863

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid (CID 87400870) is (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid is [2H]C([2H])([2H])[C@]1(COP(=O)(O)N[C@@H](C)C(=O)O)O[C@@H](n2cc[13c](=O)[nH]c2=O)[C@H](F)[C@@H]1O.
What is the InChIKey of (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid?
The InChIKey is IKRDJBUMEJFHQW-STAPAFBMSA-N. The full InChI is InChI=1S/C13H19FN3O9P/c1-6(11(20)21)16-27(23,24)25-5-13(2)9(19)8(14)10(26-13)17-4-3-7(18)15-12(17)22/h3-4,6,8-10,19H,5H2,1-2H3,(H,20,21)(H,15,18,22)(H2,16,23,24)/t6-,8+,9-,10+,13+/m0/s1/i2D3,7+1.
What are the key properties of (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid?
(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid has a molecular weight of 415.29 g/mol, XLogP of -1.30, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid is sourced from PubChem (CID 87400870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).