[(2R,3R,5R)-2-(1-acetyloxyethyl)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-3-yl] acetate

C14H16F2IN3O6 — CID 59503985

IUPAC[(2R,3R,5R)-2-(1-acetyloxyethyl)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-3-yl] acetate
SMILESCC(=O)OC(C)[C@H]1O[C@@H](n2cc(I)c(N)nc2=O)C(F)(F)[C@@H]1OC(C)=O
InChIInChI=1S/C14H16F2IN3O6/c1-5(24-6(2)21)9-10(25-7(3)22)14(15,16)12(26-9)20-4-8(17)11(18)19-13(20)23/h4-5,9-10,12H,1-3H3,(H2,18,19,23)/t5?,9-,10-,12-/m1/s1
InChIKeyRKVJVFXSIASYBG-ZHKFYYCHSA-N
MW487.20 g/mol
LogP0.85
Rot. Bonds4

About [(2R,3R,5R)-2-(1-acetyloxyethyl)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-3-yl] acetate

[(2R,3R,5R)-2-(1-acetyloxyethyl)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-3-yl] acetate (PubChem CID 59503985) has the molecular formula C14H16F2IN3O6 and a molecular weight of 487.20 g/mol. Its IUPAC name is [(2R,3R,5R)-2-(1-acetyloxyethyl)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,5R)-2-(1-acetyloxyethyl)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-3-yl] acetate
PubChem CID59503985
Molecular FormulaC14H16F2IN3O6
Molecular Weight487.20 g/mol
Exact Mass487.01
IUPAC Name[(2R,3R,5R)-2-(1-acetyloxyethyl)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-3-yl] acetate
SMILESCC(=O)OC(C)[C@H]1O[C@@H](n2cc(I)c(N)nc2=O)C(F)(F)[C@@H]1OC(C)=O
InChIInChI=1S/C14H16F2IN3O6/c1-5(24-6(2)21)9-10(25-7(3)22)14(15,16)12(26-9)20-4-8(17)11(18)19-13(20)23/h4-5,9-10,12H,1-3H3,(H2,18,19,23)/t5?,9-,10-,12-/m1/s1
InChIKeyRKVJVFXSIASYBG-ZHKFYYCHSA-N
XLogP0.85
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.20
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-2-(1-acetyloxyethyl)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,5R)-2-(1-acetyloxyethyl)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-3-yl] acetate (CID 59503985) is [(2R,3R,5R)-2-(1-acetyloxyethyl)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,5R)-2-(1-acetyloxyethyl)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,5R)-2-(1-acetyloxyethyl)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-3-yl] acetate is CC(=O)OC(C)[C@H]1O[C@@H](n2cc(I)c(N)nc2=O)C(F)(F)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,5R)-2-(1-acetyloxyethyl)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-3-yl] acetate?
The InChIKey is RKVJVFXSIASYBG-ZHKFYYCHSA-N. The full InChI is InChI=1S/C14H16F2IN3O6/c1-5(24-6(2)21)9-10(25-7(3)22)14(15,16)12(26-9)20-4-8(17)11(18)19-13(20)23/h4-5,9-10,12H,1-3H3,(H2,18,19,23)/t5?,9-,10-,12-/m1/s1.
What are the key properties of [(2R,3R,5R)-2-(1-acetyloxyethyl)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-3-yl] acetate?
[(2R,3R,5R)-2-(1-acetyloxyethyl)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-3-yl] acetate has a molecular weight of 487.20 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-2-(1-acetyloxyethyl)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-3-yl] acetate is sourced from PubChem (CID 59503985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).