[3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate

C13H17IN2O6 — CID 23276080

IUPAC[3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1OC(n2cc(I)c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C13H17IN2O6/c1-6(2)12(19)21-5-9-8(17)3-10(22-9)16-4-7(14)11(18)15-13(16)20/h4,6,8-10,17H,3,5H2,1-2H3,(H,15,18,20)
InChIKeyQUQCJNNIGSBSRQ-UHFFFAOYSA-N
MW424.19 g/mol
LogP-0.01
Rot. Bonds4

About [3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate

[3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 23276080) has the molecular formula C13H17IN2O6 and a molecular weight of 424.19 g/mol. Its IUPAC name is [3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate
PubChem CID23276080
Molecular FormulaC13H17IN2O6
Molecular Weight424.19 g/mol
Exact Mass424.01
IUPAC Name[3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1OC(n2cc(I)c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C13H17IN2O6/c1-6(2)12(19)21-5-9-8(17)3-10(22-9)16-4-7(14)11(18)15-13(16)20/h4,6,8-10,17H,3,5H2,1-2H3,(H,15,18,20)
InChIKeyQUQCJNNIGSBSRQ-UHFFFAOYSA-N
XLogP-0.01
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.19
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 67785008
actinium;1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 59082571
[(2R,3S,5R)-3-fluoro-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 18648376
[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14188749
[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 70544725
1-[5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 118403474
1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 14409067
[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-aminoacetate
CID 90424481
1-[(2R,4S,5R)-4-hydroxy-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 10075230
1-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 22895138
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate
CID 164881982
1-[(2R,4S,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 3007133

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate (CID 23276080) is [3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate is CC(C)C(=O)OCC1OC(n2cc(I)c(=O)[nH]c2=O)CC1O.
What is the InChIKey of [3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate?
The InChIKey is QUQCJNNIGSBSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O6/c1-6(2)12(19)21-5-9-8(17)3-10(22-9)16-4-7(14)11(18)15-13(16)20/h4,6,8-10,17H,3,5H2,1-2H3,(H,15,18,20).
What are the key properties of [3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate?
[3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 424.19 g/mol, XLogP of -0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 23276080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).