5-benzyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]pyrimidine-2,4-dione

C16H17IN2O5 — CID 67460535

IUPAC5-benzyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2O[C@@H](CO)C(O)C2I)cc1Cc1ccccc1
InChIInChI=1S/C16H17IN2O5/c17-12-13(21)11(8-20)24-15(12)19-7-10(14(22)18-16(19)23)6-9-4-2-1-3-5-9/h1-5,7,11-13,15,20-21H,6,8H2,(H,18,22,23)/t11-,12?,13?,15-/m0/s1
InChIKeyKEAZEXPUHVYBQL-CLTVBZQCSA-N
MW444.23 g/mol
LogP0.18
Rot. Bonds4

About 5-benzyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]pyrimidine-2,4-dione

5-benzyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 67460535) has the molecular formula C16H17IN2O5 and a molecular weight of 444.23 g/mol. Its IUPAC name is 5-benzyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-benzyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]pyrimidine-2,4-dione
PubChem CID67460535
Molecular FormulaC16H17IN2O5
Molecular Weight444.23 g/mol
Exact Mass444.02
IUPAC Name5-benzyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2O[C@@H](CO)C(O)C2I)cc1Cc1ccccc1
InChIInChI=1S/C16H17IN2O5/c17-12-13(21)11(8-20)24-15(12)19-7-10(14(22)18-16(19)23)6-9-4-2-1-3-5-9/h1-5,7,11-13,15,20-21H,6,8H2,(H,18,22,23)/t11-,12?,13?,15-/m0/s1
InChIKeyKEAZEXPUHVYBQL-CLTVBZQCSA-N
XLogP0.18
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.23
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]pyrimidine-2,4-dione
CID 67458604
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67463685
5-benzyl-1-[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]pyrimidine-2,4-dione
CID 101013059
5-[(1-benzyltriazol-4-yl)methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123879590
2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid
CID 57091267
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione
CID 87408718
1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]-5-(2-iodoethenyl)pyrimidine-2,4-dione
CID 91411905
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-hydroxyethyl)pyrimidine-2,4-dione
CID 57210215
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-2-one
CID 54330289
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-2-enylpyrimidine-2,4-dione
CID 57260320
1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-5-propylpyrimidine-2,4-dione
CID 67460857
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 3001487

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-benzyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]pyrimidine-2,4-dione (CID 67460535) is 5-benzyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-benzyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-benzyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)C(O)C2I)cc1Cc1ccccc1.
What is the InChIKey of 5-benzyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is KEAZEXPUHVYBQL-CLTVBZQCSA-N. The full InChI is InChI=1S/C16H17IN2O5/c17-12-13(21)11(8-20)24-15(12)19-7-10(14(22)18-16(19)23)6-9-4-2-1-3-5-9/h1-5,7,11-13,15,20-21H,6,8H2,(H,18,22,23)/t11-,12?,13?,15-/m0/s1.
What are the key properties of 5-benzyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]pyrimidine-2,4-dione?
5-benzyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 444.23 g/mol, XLogP of 0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 67460535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).