1-[(2R,3S,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione

C9H9FIN5O4 — CID 54768899

IUPAC1-[(2R,3S,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILES[N-]=[N+]=N[C@]1(CI)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](F)[C@@H]1O
InChIInChI=1S/C9H9FIN5O4/c10-5-6(18)9(3-11,14-15-12)20-7(5)16-2-1-4(17)13-8(16)19/h1-2,5-7,18H,3H2,(H,13,17,19)/t5-,6-,7+,9+/m0/s1
InChIKeyOTQPSDNWRVYTBH-XZMZPDFPSA-N
MW397.10 g/mol
LogP0.21
Rot. Bonds3

About 1-[(2R,3S,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3S,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 54768899) has the molecular formula C9H9FIN5O4 and a molecular weight of 397.10 g/mol. Its IUPAC name is 1-[(2R,3S,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3S,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID54768899
Molecular FormulaC9H9FIN5O4
Molecular Weight397.10 g/mol
Exact Mass396.97
IUPAC Name1-[(2R,3S,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILES[N-]=[N+]=N[C@]1(CI)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](F)[C@@H]1O
InChIInChI=1S/C9H9FIN5O4/c10-5-6(18)9(3-11,14-15-12)20-7(5)16-2-1-4(17)13-8(16)19/h1-2,5-7,18H,3H2,(H,13,17,19)/t5-,6-,7+,9+/m0/s1
InChIKeyOTQPSDNWRVYTBH-XZMZPDFPSA-N
XLogP0.21
TPSA133.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.10
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,5S)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123987863
1-[5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 25050792
1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 42637091
1-[(2R,3R,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 91885104
1-[(2R,3S,4S,5S)-5-azido-4-fluoro-3-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 42638091
1-[(2R,3S,4S,5R)-5-azido-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 56961027
1-[(2R,3R,5S)-5-azido-3-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 25185462
1-[(2S,5S)-5-azido-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123452289
1-[(3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118233305
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
1-[(2R,3R,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 56959461
1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 175678243

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3S,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 54768899) is 1-[(2R,3S,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3S,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3S,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione is [N-]=[N+]=N[C@]1(CI)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](F)[C@@H]1O.
What is the InChIKey of 1-[(2R,3S,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is OTQPSDNWRVYTBH-XZMZPDFPSA-N. The full InChI is InChI=1S/C9H9FIN5O4/c10-5-6(18)9(3-11,14-15-12)20-7(5)16-2-1-4(17)13-8(16)19/h1-2,5-7,18H,3H2,(H,13,17,19)/t5-,6-,7+,9+/m0/s1.
What are the key properties of 1-[(2R,3S,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3S,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 397.10 g/mol, XLogP of 0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 54768899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).