methyl (2S)-1-[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pyrrolidine-2-carboxylate

C15H19FN6O6 — CID 56967276

IUPACmethyl (2S)-1-[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1c1ccn([C@@H]2O[C@@](CO)(N=[N+]=[N-])[C@@H](O)[C@@H]2F)c(=O)n1
InChIInChI=1S/C15H19FN6O6/c1-27-13(25)8-3-2-5-21(8)9-4-6-22(14(26)18-9)12-10(16)11(24)15(7-23,28-12)19-20-17/h4,6,8,10-12,23-24H,2-3,5,7H2,1H3/t8-,10-,11-,12+,15+/m0/s1
InChIKeyGPTKQVZBRQDQMZ-YLYWLHNCSA-N
MW398.35 g/mol
LogP-0.39
Rot. Bonds5

About methyl (2S)-1-[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pyrrolidine-2-carboxylate

methyl (2S)-1-[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pyrrolidine-2-carboxylate (PubChem CID 56967276) has the molecular formula C15H19FN6O6 and a molecular weight of 398.35 g/mol. Its IUPAC name is methyl (2S)-1-[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pyrrolidine-2-carboxylate
PubChem CID56967276
Molecular FormulaC15H19FN6O6
Molecular Weight398.35 g/mol
Exact Mass398.14
IUPAC Namemethyl (2S)-1-[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1c1ccn([C@@H]2O[C@@](CO)(N=[N+]=[N-])[C@@H](O)[C@@H]2F)c(=O)n1
InChIInChI=1S/C15H19FN6O6/c1-27-13(25)8-3-2-5-21(8)9-4-6-22(14(26)18-9)12-10(16)11(24)15(7-23,28-12)19-20-17/h4,6,8,10-12,23-24H,2-3,5,7H2,1H3/t8-,10-,11-,12+,15+/m0/s1
InChIKeyGPTKQVZBRQDQMZ-YLYWLHNCSA-N
XLogP-0.39
TPSA162.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(naphthalen-1-ylamino)pyrimidin-2-one
CID 86567821
N-[1-[5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]propanamide
CID 22593593
methyl (2S)-2-[[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propanoate
CID 56967104
1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 42637091
1-[(2S,5S)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123987863
4-amino-1-[(3S,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 58013899
4-amino-1-[(2R,3R,4S)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 134566224
4-amino-1-[(2R,3R,4S,5R)-5-azido-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]pyrimidin-2-one
CID 23519654
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
4-amino-1-[(2R,3R,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one
CID 122419424
[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 71101442
4-amino-1-[5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2-ethynyl-4-fluoro-5-(7-fluoroimidazo[4,5-b]pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 160533284

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pyrrolidine-2-carboxylate (CID 56967276) is methyl (2S)-1-[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1c1ccn([C@@H]2O[C@@](CO)(N=[N+]=[N-])[C@@H](O)[C@@H]2F)c(=O)n1.
What is the InChIKey of methyl (2S)-1-[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pyrrolidine-2-carboxylate?
The InChIKey is GPTKQVZBRQDQMZ-YLYWLHNCSA-N. The full InChI is InChI=1S/C15H19FN6O6/c1-27-13(25)8-3-2-5-21(8)9-4-6-22(14(26)18-9)12-10(16)11(24)15(7-23,28-12)19-20-17/h4,6,8,10-12,23-24H,2-3,5,7H2,1H3/t8-,10-,11-,12+,15+/m0/s1.
What are the key properties of methyl (2S)-1-[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pyrrolidine-2-carboxylate has a molecular weight of 398.35 g/mol, XLogP of -0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 56967276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).