[(2R,3R,5R)-5-(4-azido-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

C14H18F2N6O5 — CID 142710995

IUPAC[(2R,3R,5R)-5-(4-azido-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OC[C@H]1O[C@@H](n2ccc(N=[N+]=[N-])nc2=O)C(F)(F)[C@@H]1O
InChIInChI=1S/C14H18F2N6O5/c1-6(2)9(17)11(24)26-5-7-10(23)14(15,16)12(27-7)22-4-3-8(20-21-18)19-13(22)25/h3-4,6-7,9-10,12,23H,5,17H2,1-2H3/t7-,9+,10-,12-/m1/s1
InChIKeyBJVUVEMCSZNRNE-DLYFRVTGSA-N
MW388.33 g/mol
LogP0.61
Rot. Bonds6

About [(2R,3R,5R)-5-(4-azido-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

[(2R,3R,5R)-5-(4-azido-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 142710995) has the molecular formula C14H18F2N6O5 and a molecular weight of 388.33 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(4-azido-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3R,5R)-5-(4-azido-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
PubChem CID142710995
Molecular FormulaC14H18F2N6O5
Molecular Weight388.33 g/mol
Exact Mass388.13
IUPAC Name[(2R,3R,5R)-5-(4-azido-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OC[C@H]1O[C@@H](n2ccc(N=[N+]=[N-])nc2=O)C(F)(F)[C@@H]1O
InChIInChI=1S/C14H18F2N6O5/c1-6(2)9(17)11(24)26-5-7-10(23)14(15,16)12(27-7)22-4-3-8(20-21-18)19-13(22)25/h3-4,6-7,9-10,12,23H,5,17H2,1-2H3/t7-,9+,10-,12-/m1/s1
InChIKeyBJVUVEMCSZNRNE-DLYFRVTGSA-N
XLogP0.61
TPSA165.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-(4-azido-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(2R,3R,5R)-5-(4-azido-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (CID 142710995) is [(2R,3R,5R)-5-(4-azido-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(2R,3R,5R)-5-(4-azido-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(2R,3R,5R)-5-(4-azido-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OC[C@H]1O[C@@H](n2ccc(N=[N+]=[N-])nc2=O)C(F)(F)[C@@H]1O.
What is the InChIKey of [(2R,3R,5R)-5-(4-azido-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is BJVUVEMCSZNRNE-DLYFRVTGSA-N. The full InChI is InChI=1S/C14H18F2N6O5/c1-6(2)9(17)11(24)26-5-7-10(23)14(15,16)12(27-7)22-4-3-8(20-21-18)19-13(22)25/h3-4,6-7,9-10,12,23H,5,17H2,1-2H3/t7-,9+,10-,12-/m1/s1.
What are the key properties of [(2R,3R,5R)-5-(4-azido-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
[(2R,3R,5R)-5-(4-azido-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 388.33 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-5-(4-azido-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 142710995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).