1-[5-(hydroxymethyl)-4-methoxy-3,3-dimethyloxolan-2-yl]-5-iodopyrimidine-2,4-dione

C12H17IN2O5 — CID 59878083

IUPAC1-[5-(hydroxymethyl)-4-methoxy-3,3-dimethyloxolan-2-yl]-5-iodopyrimidine-2,4-dione
SMILESCOC1C(CO)OC(n2cc(I)c(=O)[nH]c2=O)C1(C)C
InChIInChI=1S/C12H17IN2O5/c1-12(2)8(19-3)7(5-16)20-10(12)15-4-6(13)9(17)14-11(15)18/h4,7-8,10,16H,5H2,1-3H3,(H,14,17,18)
InChIKeyLQJLBOGDSWBBJM-UHFFFAOYSA-N
MW396.18 g/mol
LogP0.07
Rot. Bonds3

About 1-[5-(hydroxymethyl)-4-methoxy-3,3-dimethyloxolan-2-yl]-5-iodopyrimidine-2,4-dione

1-[5-(hydroxymethyl)-4-methoxy-3,3-dimethyloxolan-2-yl]-5-iodopyrimidine-2,4-dione (PubChem CID 59878083) has the molecular formula C12H17IN2O5 and a molecular weight of 396.18 g/mol. Its IUPAC name is 1-[5-(hydroxymethyl)-4-methoxy-3,3-dimethyloxolan-2-yl]-5-iodopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[5-(hydroxymethyl)-4-methoxy-3,3-dimethyloxolan-2-yl]-5-iodopyrimidine-2,4-dione
PubChem CID59878083
Molecular FormulaC12H17IN2O5
Molecular Weight396.18 g/mol
Exact Mass396.02
IUPAC Name1-[5-(hydroxymethyl)-4-methoxy-3,3-dimethyloxolan-2-yl]-5-iodopyrimidine-2,4-dione
SMILESCOC1C(CO)OC(n2cc(I)c(=O)[nH]c2=O)C1(C)C
InChIInChI=1S/C12H17IN2O5/c1-12(2)8(19-3)7(5-16)20-10(12)15-4-6(13)9(17)14-11(15)18/h4,7-8,10,16H,5H2,1-3H3,(H,14,17,18)
InChIKeyLQJLBOGDSWBBJM-UHFFFAOYSA-N
XLogP0.07
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.18
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(hydroxymethyl)-4-methoxy-3,3-dimethyloxolan-2-yl]-5-[(E)-prop-1-enyl]pyrimidine-2,4-dione
CID 59878086
1-[(2R,5R)-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 70996457
1-[(2R,3R,4R,5R)-4-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 175676468
1-[(3aR,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-iodopyrimidine-2,4-dione
CID 54348719
[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 67944010
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 3001487
1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 46876101
1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 91153756
sodium (2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-olate
CID 175677153
1-[4-fluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-5-iodopyrimidine-2,4-dione
CID 67045394
[5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-yl] 1-methyl-4H-pyridine-3-carboxylate
CID 59878090
[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] nitrate
CID 10092318

Frequently Asked Questions

What is the IUPAC name of 1-[5-(hydroxymethyl)-4-methoxy-3,3-dimethyloxolan-2-yl]-5-iodopyrimidine-2,4-dione?
The IUPAC name of 1-[5-(hydroxymethyl)-4-methoxy-3,3-dimethyloxolan-2-yl]-5-iodopyrimidine-2,4-dione (CID 59878083) is 1-[5-(hydroxymethyl)-4-methoxy-3,3-dimethyloxolan-2-yl]-5-iodopyrimidine-2,4-dione.
What is the SMILES notation for 1-[5-(hydroxymethyl)-4-methoxy-3,3-dimethyloxolan-2-yl]-5-iodopyrimidine-2,4-dione?
The canonical SMILES for 1-[5-(hydroxymethyl)-4-methoxy-3,3-dimethyloxolan-2-yl]-5-iodopyrimidine-2,4-dione is COC1C(CO)OC(n2cc(I)c(=O)[nH]c2=O)C1(C)C.
What is the InChIKey of 1-[5-(hydroxymethyl)-4-methoxy-3,3-dimethyloxolan-2-yl]-5-iodopyrimidine-2,4-dione?
The InChIKey is LQJLBOGDSWBBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2O5/c1-12(2)8(19-3)7(5-16)20-10(12)15-4-6(13)9(17)14-11(15)18/h4,7-8,10,16H,5H2,1-3H3,(H,14,17,18).
What are the key properties of 1-[5-(hydroxymethyl)-4-methoxy-3,3-dimethyloxolan-2-yl]-5-iodopyrimidine-2,4-dione?
1-[5-(hydroxymethyl)-4-methoxy-3,3-dimethyloxolan-2-yl]-5-iodopyrimidine-2,4-dione has a molecular weight of 396.18 g/mol, XLogP of 0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(hydroxymethyl)-4-methoxy-3,3-dimethyloxolan-2-yl]-5-iodopyrimidine-2,4-dione is sourced from PubChem (CID 59878083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).