[(2S,4R,5R)-4-acetyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate

C13H15IN2O7 — CID 67461244

IUPAC[(2S,4R,5R)-4-acetyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2cc(I)c(=O)[nH]c2=O)O1
InChIInChI=1S/C13H15IN2O7/c1-6(17)21-5-8-3-10(22-7(2)18)12(23-8)16-4-9(14)11(19)15-13(16)20/h4,8,10,12H,3,5H2,1-2H3,(H,15,19,20)/t8-,10+,12+/m0/s1
InChIKeyVRZJBVVUDNNUDO-MKPLZMMCSA-N
MW438.17 g/mol
LogP-0.08
Rot. Bonds4

About [(2S,4R,5R)-4-acetyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate

[(2S,4R,5R)-4-acetyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 67461244) has the molecular formula C13H15IN2O7 and a molecular weight of 438.17 g/mol. Its IUPAC name is [(2S,4R,5R)-4-acetyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,4R,5R)-4-acetyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
PubChem CID67461244
Molecular FormulaC13H15IN2O7
Molecular Weight438.17 g/mol
Exact Mass437.99
IUPAC Name[(2S,4R,5R)-4-acetyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2cc(I)c(=O)[nH]c2=O)O1
InChIInChI=1S/C13H15IN2O7/c1-6(17)21-5-8-3-10(22-7(2)18)12(23-8)16-4-9(14)11(19)15-13(16)20/h4,8,10,12H,3,5H2,1-2H3,(H,15,19,20)/t8-,10+,12+/m0/s1
InChIKeyVRZJBVVUDNNUDO-MKPLZMMCSA-N
XLogP-0.08
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.17
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4R,5R)-4-acetyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67461363
[(2S,4R,5R)-4-acetyloxy-5-[5-(2-iodoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 68941707
[(2R,3R,5S)-2-(5-ethyl-2,4-dioxopyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate
CID 67459679
[(2R,3R,5S)-2-(2,4-dioxo-5-prop-2-enylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate
CID 67464764
[(2R,3S,5R)-3-fluoro-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 18648376
[(2S,4R,5R)-4-acetyloxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67463807
[5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 171653515
[(2R,3R,5S)-2-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 5279542
[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678
[(2R,4S,5R)-2-ethyl-4-fluoro-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 58287989
[(2R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70861016
[(3S,5S,6R)-3,4,5-triacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 122597251

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-4-acetyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,4R,5R)-4-acetyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate (CID 67461244) is [(2S,4R,5R)-4-acetyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,4R,5R)-4-acetyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,4R,5R)-4-acetyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2cc(I)c(=O)[nH]c2=O)O1.
What is the InChIKey of [(2S,4R,5R)-4-acetyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The InChIKey is VRZJBVVUDNNUDO-MKPLZMMCSA-N. The full InChI is InChI=1S/C13H15IN2O7/c1-6(17)21-5-8-3-10(22-7(2)18)12(23-8)16-4-9(14)11(19)15-13(16)20/h4,8,10,12H,3,5H2,1-2H3,(H,15,19,20)/t8-,10+,12+/m0/s1.
What are the key properties of [(2S,4R,5R)-4-acetyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
[(2S,4R,5R)-4-acetyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 438.17 g/mol, XLogP of -0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-4-acetyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 67461244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).