6-[[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-5-iodo-1H-pyrimidin-2-one

C9H11FIN3O4 — CID 66729383

IUPAC6-[[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-5-iodo-1H-pyrimidin-2-one
SMILESO=c1ncc(I)c(N[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)[nH]1
InChIInChI=1S/C9H11FIN3O4/c10-5-6(16)4(2-15)18-8(5)13-7-3(11)1-12-9(17)14-7/h1,4-6,8,15-16H,2H2,(H2,12,13,14,17)/t4-,5+,6-,8-/m1/s1
InChIKeyYUNGQJAFDUMONF-BYPJNBLXSA-N
MW371.11 g/mol
LogP-0.80
Rot. Bonds3

About 6-[[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-5-iodo-1H-pyrimidin-2-one

6-[[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-5-iodo-1H-pyrimidin-2-one (PubChem CID 66729383) has the molecular formula C9H11FIN3O4 and a molecular weight of 371.11 g/mol. Its IUPAC name is 6-[[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-5-iodo-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-[[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-5-iodo-1H-pyrimidin-2-one
PubChem CID66729383
Molecular FormulaC9H11FIN3O4
Molecular Weight371.11 g/mol
Exact Mass370.98
IUPAC Name6-[[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-5-iodo-1H-pyrimidin-2-one
SMILESO=c1ncc(I)c(N[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)[nH]1
InChIInChI=1S/C9H11FIN3O4/c10-5-6(16)4(2-15)18-8(5)13-7-3(11)1-12-9(17)14-7/h1,4-6,8,15-16H,2H2,(H2,12,13,14,17)/t4-,5+,6-,8-/m1/s1
InChIKeyYUNGQJAFDUMONF-BYPJNBLXSA-N
XLogP-0.80
TPSA107.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.11
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-5-iodo-1H-pyrimidin-2-one?
The IUPAC name of 6-[[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-5-iodo-1H-pyrimidin-2-one (CID 66729383) is 6-[[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-5-iodo-1H-pyrimidin-2-one.
What is the SMILES notation for 6-[[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-5-iodo-1H-pyrimidin-2-one?
The canonical SMILES for 6-[[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-5-iodo-1H-pyrimidin-2-one is O=c1ncc(I)c(N[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)[nH]1.
What is the InChIKey of 6-[[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-5-iodo-1H-pyrimidin-2-one?
The InChIKey is YUNGQJAFDUMONF-BYPJNBLXSA-N. The full InChI is InChI=1S/C9H11FIN3O4/c10-5-6(16)4(2-15)18-8(5)13-7-3(11)1-12-9(17)14-7/h1,4-6,8,15-16H,2H2,(H2,12,13,14,17)/t4-,5+,6-,8-/m1/s1.
What are the key properties of 6-[[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-5-iodo-1H-pyrimidin-2-one?
6-[[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-5-iodo-1H-pyrimidin-2-one has a molecular weight of 371.11 g/mol, XLogP of -0.80, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-5-iodo-1H-pyrimidin-2-one is sourced from PubChem (CID 66729383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).