1-[(2R,4S,5S)-4-hydroxy-5-(2-hydroxy-3-methylbut-3-enoyl)oxolan-2-yl]pyrimidine-2,4-dione

C13H16N2O6 — CID 57029343

IUPAC1-[(2R,4S,5S)-4-hydroxy-5-(2-hydroxy-3-methylbut-3-enoyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESC=C(C)C(O)C(=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C13H16N2O6/c1-6(2)10(18)11(19)12-7(16)5-9(21-12)15-4-3-8(17)14-13(15)20/h3-4,7,9-10,12,16,18H,1,5H2,2H3,(H,14,17,20)/t7-,9+,10?,12-/m0/s1
InChIKeyQJENRLIIVPHQIL-ZSGJPLKDSA-N
MW296.28 g/mol
LogP-1.31
Rot. Bonds4

About 1-[(2R,4S,5S)-4-hydroxy-5-(2-hydroxy-3-methylbut-3-enoyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,4S,5S)-4-hydroxy-5-(2-hydroxy-3-methylbut-3-enoyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 57029343) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-4-hydroxy-5-(2-hydroxy-3-methylbut-3-enoyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5S)-4-hydroxy-5-(2-hydroxy-3-methylbut-3-enoyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID57029343
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name1-[(2R,4S,5S)-4-hydroxy-5-(2-hydroxy-3-methylbut-3-enoyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESC=C(C)C(O)C(=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C13H16N2O6/c1-6(2)10(18)11(19)12-7(16)5-9(21-12)15-4-3-8(17)14-13(15)20/h3-4,7,9-10,12,16,18H,1,5H2,2H3,(H,14,17,20)/t7-,9+,10?,12-/m0/s1
InChIKeyQJENRLIIVPHQIL-ZSGJPLKDSA-N
XLogP-1.31
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-1.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70953347
1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 14562102
[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methaneseleninic acid
CID 102520130
N-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]acetamide
CID 15956670
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(4,5-13C2)oxolan-2-yl]pyrimidine-2,4-dione
CID 11183813
5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolane-2-carbaldehyde;iridium
CID 169252384
1-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]pyrimidine-2,4-dione
CID 57243350
1-[(2R,5S)-5-[chloro(hydroxy)methyl]-4-fluorooxolan-2-yl]pyrimidine-2,4-dione
CID 67732012
1-[(2R,4S,5S)-5-[(S)-chloro(hydroxy)methyl]-4-fluorooxolan-2-yl]pyrimidine-2,4-dione
CID 54367159
1-[(2R,4S,5R)-5-(ethoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 22837617
1-[(3R,3aR,5R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]pyrimidine-2,4-dione
CID 5326138
diiminoazanium;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 174696947

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-4-hydroxy-5-(2-hydroxy-3-methylbut-3-enoyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5S)-4-hydroxy-5-(2-hydroxy-3-methylbut-3-enoyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 57029343) is 1-[(2R,4S,5S)-4-hydroxy-5-(2-hydroxy-3-methylbut-3-enoyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5S)-4-hydroxy-5-(2-hydroxy-3-methylbut-3-enoyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5S)-4-hydroxy-5-(2-hydroxy-3-methylbut-3-enoyl)oxolan-2-yl]pyrimidine-2,4-dione is C=C(C)C(O)C(=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O.
What is the InChIKey of 1-[(2R,4S,5S)-4-hydroxy-5-(2-hydroxy-3-methylbut-3-enoyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is QJENRLIIVPHQIL-ZSGJPLKDSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-6(2)10(18)11(19)12-7(16)5-9(21-12)15-4-3-8(17)14-13(15)20/h3-4,7,9-10,12,16,18H,1,5H2,2H3,(H,14,17,20)/t7-,9+,10?,12-/m0/s1.
What are the key properties of 1-[(2R,4S,5S)-4-hydroxy-5-(2-hydroxy-3-methylbut-3-enoyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,4S,5S)-4-hydroxy-5-(2-hydroxy-3-methylbut-3-enoyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 296.28 g/mol, XLogP of -1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5S)-4-hydroxy-5-(2-hydroxy-3-methylbut-3-enoyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 57029343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).