1-[(2R,4S,5R)-4-hydroxy-5-(phenylselanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C16H18N2O5Se — CID 22862774

IUPAC1-[(2R,4S,5R)-4-hydroxy-5-(phenylselanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](CO[Se]c3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C16H18N2O5Se/c1-10-8-18(16(21)17-15(10)20)14-7-12(19)13(23-14)9-22-24-11-5-3-2-4-6-11/h2-6,8,12-14,19H,7,9H2,1H3,(H,17,20,21)/t12-,13+,14+/m0/s1
InChIKeyKQICQWNUBOWPGY-BFHYXJOUSA-N
MW397.29 g/mol
LogP-0.55
Rot. Bonds5

About 1-[(2R,4S,5R)-4-hydroxy-5-(phenylselanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-4-hydroxy-5-(phenylselanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 22862774) has the molecular formula C16H18N2O5Se and a molecular weight of 397.29 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-(phenylselanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-hydroxy-5-(phenylselanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID22862774
Molecular FormulaC16H18N2O5Se
Molecular Weight397.29 g/mol
Exact Mass398.04
IUPAC Name1-[(2R,4S,5R)-4-hydroxy-5-(phenylselanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](CO[Se]c3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C16H18N2O5Se/c1-10-8-18(16(21)17-15(10)20)14-7-12(19)13(23-14)9-22-24-11-5-3-2-4-6-11/h2-6,8,12-14,19H,7,9H2,1H3,(H,17,20,21)/t12-,13+,14+/m0/s1
InChIKeyKQICQWNUBOWPGY-BFHYXJOUSA-N
XLogP-0.55
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4R,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11755083
1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 514178
1-[(2R,4S,5R)-5-(benzhydryloxymethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22877790
1-[(2S,4R,5S)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90702057
1-[(4S,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 68952088
[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14188749
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478
[(2R,3R,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494068
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568
CID 18531019
CID 18531019
bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(phenylselanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(phenylselanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 22862774) is 1-[(2R,4S,5R)-4-hydroxy-5-(phenylselanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-(phenylselanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-(phenylselanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@H](O)[C@@H](CO[Se]c3ccccc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-(phenylselanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is KQICQWNUBOWPGY-BFHYXJOUSA-N. The full InChI is InChI=1S/C16H18N2O5Se/c1-10-8-18(16(21)17-15(10)20)14-7-12(19)13(23-14)9-22-24-11-5-3-2-4-6-11/h2-6,8,12-14,19H,7,9H2,1H3,(H,17,20,21)/t12-,13+,14+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-(phenylselanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-hydroxy-5-(phenylselanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 397.29 g/mol, XLogP of -0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-hydroxy-5-(phenylselanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 22862774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).