[(3S,4R,5R)-2-[4-amino-1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypoiodite

C14H19FIN3O9 — CID 67915120

IUPAC[(3S,4R,5R)-2-[4-amino-1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypoiodite
SMILESNc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@]2(O)F)cc1C1O[C@H](CO)[C@@H](O)[C@@H]1OI
InChIInChI=1S/C14H19FIN3O9/c15-14(25)10(23)6(3-21)27-12(14)19-1-4(11(17)18-13(19)24)8-9(28-16)7(22)5(2-20)26-8/h1,5-10,12,20-23,25H,2-3H2,(H2,17,18,24)/t5-,6-,7-,8?,9+,10-,12-,14-/m1/s1
InChIKeyUPVXMHMDXORXMZ-ODLPTUDSSA-N
MW519.22 g/mol
LogP-2.74
Rot. Bonds5

About [(3S,4R,5R)-2-[4-amino-1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypoiodite

[(3S,4R,5R)-2-[4-amino-1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypoiodite (PubChem CID 67915120) has the molecular formula C14H19FIN3O9 and a molecular weight of 519.22 g/mol. Its IUPAC name is [(3S,4R,5R)-2-[4-amino-1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypoiodite.

Molecular Properties

Compound Name[(3S,4R,5R)-2-[4-amino-1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypoiodite
PubChem CID67915120
Molecular FormulaC14H19FIN3O9
Molecular Weight519.22 g/mol
Exact Mass519.02
IUPAC Name[(3S,4R,5R)-2-[4-amino-1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypoiodite
SMILESNc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@]2(O)F)cc1C1O[C@H](CO)[C@@H](O)[C@@H]1OI
InChIInChI=1S/C14H19FIN3O9/c15-14(25)10(23)6(3-21)27-12(14)19-1-4(11(17)18-13(19)24)8-9(28-16)7(22)5(2-20)26-8/h1,5-10,12,20-23,25H,2-3H2,(H2,17,18,24)/t5-,6-,7-,8?,9+,10-,12-,14-/m1/s1
InChIKeyUPVXMHMDXORXMZ-ODLPTUDSSA-N
XLogP-2.74
TPSA189.75 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500519.22
LogP ≤ 5-2.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(3S,4R,5R)-2-[4-amino-1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypoiodite with MolForge

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Related Compounds

4-amino-5-ethyl-1-[(2R,3R,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 66777545
4-amino-1-[(2R,3R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 130425928
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidin-2-one
CID 121487046
4-amino-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 67450466
(2R,3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-3-fluoro-5-(hydroxymethyl)oxolane-3,4-diol
CID 87735053
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
CID 14862335
4-amino-1-[(2R,3S,4R,5R)-4-deuterio-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 175725100
4-amino-1-[(2R,4R,5R)-3,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 54511500
4-amino-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 54203018
4-amino-1-[(2R,4R,5S)-5-(bromomethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one
CID 121487008
4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylperoxyoxolan-2-yl]-5-methylpyrimidin-2-one
CID 175232169
4-amino-5-chloro-1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 162660228

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-2-[4-amino-1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypoiodite?
The IUPAC name of [(3S,4R,5R)-2-[4-amino-1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypoiodite (CID 67915120) is [(3S,4R,5R)-2-[4-amino-1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypoiodite.
What is the SMILES notation for [(3S,4R,5R)-2-[4-amino-1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypoiodite?
The canonical SMILES for [(3S,4R,5R)-2-[4-amino-1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypoiodite is Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@]2(O)F)cc1C1O[C@H](CO)[C@@H](O)[C@@H]1OI.
What is the InChIKey of [(3S,4R,5R)-2-[4-amino-1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypoiodite?
The InChIKey is UPVXMHMDXORXMZ-ODLPTUDSSA-N. The full InChI is InChI=1S/C14H19FIN3O9/c15-14(25)10(23)6(3-21)27-12(14)19-1-4(11(17)18-13(19)24)8-9(28-16)7(22)5(2-20)26-8/h1,5-10,12,20-23,25H,2-3H2,(H2,17,18,24)/t5-,6-,7-,8?,9+,10-,12-,14-/m1/s1.
What are the key properties of [(3S,4R,5R)-2-[4-amino-1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypoiodite?
[(3S,4R,5R)-2-[4-amino-1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypoiodite has a molecular weight of 519.22 g/mol, XLogP of -2.74, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-2-[4-amino-1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypoiodite is sourced from PubChem (CID 67915120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).