1-[(1R,2R,4R,5S)-4-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione

C11H14N2O4 — CID 102420692

IUPAC1-[(1R,2R,4R,5S)-4-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2C[C@H](CO)[C@@H]3O[C@@H]32)c(=O)[nH]c1=O
InChIInChI=1S/C11H14N2O4/c1-5-3-13(11(16)12-10(5)15)7-2-6(4-14)8-9(7)17-8/h3,6-9,14H,2,4H2,1H3,(H,12,15,16)/t6-,7-,8+,9-/m1/s1
InChIKeyXSPFJRSDNOOSAV-LURQLKTLSA-N
MW238.24 g/mol
LogP-0.83
Rot. Bonds2

About 1-[(1R,2R,4R,5S)-4-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(1R,2R,4R,5S)-4-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 102420692) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 1-[(1R,2R,4R,5S)-4-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1R,2R,4R,5S)-4-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID102420692
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name1-[(1R,2R,4R,5S)-4-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2C[C@H](CO)[C@@H]3O[C@@H]32)c(=O)[nH]c1=O
InChIInChI=1S/C11H14N2O4/c1-5-3-13(11(16)12-10(5)15)7-2-6(4-14)8-9(7)17-8/h3,6-9,14H,2,4H2,1H3,(H,12,15,16)/t6-,7-,8+,9-/m1/s1
InChIKeyXSPFJRSDNOOSAV-LURQLKTLSA-N
XLogP-0.83
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[(1R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
CID 6400287
1-[(2S,5R)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 154531744
1-[(2R,5S)-5-(hydroxymethyl)-3-oxooxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57228598
1-[(2R,3R,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10490207
1-[2-(1-hydroxybutyl)-3-(hydroxymethyl)cyclobutyl]-5-methylpyrimidine-2,4-dione
CID 67910694
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(1R,3S,4S)-3-amino-4-(hydroxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
CID 14097532
1-[3-amino-4-(hydroxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
CID 14097531
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(1R,2S,4S,5S)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione
CID 98140360
1-[(4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118311659
1-[5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;sulfanol
CID 177038919

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4R,5S)-4-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(1R,2R,4R,5S)-4-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione (CID 102420692) is 1-[(1R,2R,4R,5S)-4-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1R,2R,4R,5S)-4-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(1R,2R,4R,5S)-4-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2C[C@H](CO)[C@@H]3O[C@@H]32)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(1R,2R,4R,5S)-4-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is XSPFJRSDNOOSAV-LURQLKTLSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-5-3-13(11(16)12-10(5)15)7-2-6(4-14)8-9(7)17-8/h3,6-9,14H,2,4H2,1H3,(H,12,15,16)/t6-,7-,8+,9-/m1/s1.
What are the key properties of 1-[(1R,2R,4R,5S)-4-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(1R,2R,4R,5S)-4-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 238.24 g/mol, XLogP of -0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4R,5S)-4-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 102420692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).