1-[(2R,4S,5R)-3-ethylidene-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C12H16N2O5 — CID 54518307

IUPAC1-[(2R,4S,5R)-3-ethylidene-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCC=C1[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@H](CO)[C@H]1O
InChIInChI=1S/C12H16N2O5/c1-3-7-9(16)8(5-15)19-11(7)14-4-6(2)10(17)13-12(14)18/h3-4,8-9,11,15-16H,5H2,1-2H3,(H,13,17,18)/t8-,9+,11-/m1/s1
InChIKeyYNYUKBHEAYVRRE-WCABBAIRSA-N
MW268.27 g/mol
LogP-0.96
Rot. Bonds2

About 1-[(2R,4S,5R)-3-ethylidene-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-3-ethylidene-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 54518307) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-3-ethylidene-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-3-ethylidene-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID54518307
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name1-[(2R,4S,5R)-3-ethylidene-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCC=C1[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@H](CO)[C@H]1O
InChIInChI=1S/C12H16N2O5/c1-3-7-9(16)8(5-15)19-11(7)14-4-6(2)10(17)13-12(14)18/h3-4,8-9,11,15-16H,5H2,1-2H3,(H,13,17,18)/t8-,9+,11-/m1/s1
InChIKeyYNYUKBHEAYVRRE-WCABBAIRSA-N
XLogP-0.96
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,5R)-3-ethylidene-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57133371
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanylideneoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22868514
1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 91153756
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139024626
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
1-[3,4-bis(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione
CID 23353423
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;prop-1-ene
CID 67826659
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
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
5-methyl-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 7300708
1-[(2R,3S,4R,5R)-3,4-dibromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10068562

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-3-ethylidene-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-3-ethylidene-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 54518307) is 1-[(2R,4S,5R)-3-ethylidene-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-3-ethylidene-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-3-ethylidene-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is CC=C1[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@H](CO)[C@H]1O.
What is the InChIKey of 1-[(2R,4S,5R)-3-ethylidene-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is YNYUKBHEAYVRRE-WCABBAIRSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-3-7-9(16)8(5-15)19-11(7)14-4-6(2)10(17)13-12(14)18/h3-4,8-9,11,15-16H,5H2,1-2H3,(H,13,17,18)/t8-,9+,11-/m1/s1.
What are the key properties of 1-[(2R,4S,5R)-3-ethylidene-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5R)-3-ethylidene-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 268.27 g/mol, XLogP of -0.96, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-3-ethylidene-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 54518307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).