1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione

C20H28N4O12 — CID 162263889

IUPAC1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/2C10H14N2O6/c2*1-17-8-7(15)5(4-13)18-9(8)12-3-2-6(14)11-10(12)16/h2*2-3,5,7-9,13,15H,4H2,1H3,(H,11,14,16)/t2*5-,7-,8-,9-/m11/s1
InChIKeyZZQAMOIFDLERBW-FFVCTGLFSA-N
MW516.46 g/mol
LogP-4.40
Rot. Bonds6

About 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 162263889) has the molecular formula C20H28N4O12 and a molecular weight of 516.46 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID162263889
Molecular FormulaC20H28N4O12
Molecular Weight516.46 g/mol
Exact Mass516.17
IUPAC Name1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/2C10H14N2O6/c2*1-17-8-7(15)5(4-13)18-9(8)12-3-2-6(14)11-10(12)16/h2*2-3,5,7-9,13,15H,4H2,1H3,(H,11,14,16)/t2*5-,7-,8-,9-/m11/s1
InChIKeyZZQAMOIFDLERBW-FFVCTGLFSA-N
XLogP-4.40
TPSA227.56 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500516.46
LogP ≤ 5-4.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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Related Compounds

1-[(2R,3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 15333745
1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylperoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 166759256
1-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 100911070
[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 170319167
1-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 164958906
1-[(2R,3R,4S,5R)-3-(fluoromethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 138470105
1-[(2S,4R)-2-(hydroxymethyl)-5-methoxy-3-oxabicyclo[4.1.0]heptan-4-yl]pyrimidine-2,4-dione
CID 174002533
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-prop-1-enoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 57224035

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione (CID 162263889) is 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione is CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is ZZQAMOIFDLERBW-FFVCTGLFSA-N. The full InChI is InChI=1S/2C10H14N2O6/c2*1-17-8-7(15)5(4-13)18-9(8)12-3-2-6(14)11-10(12)16/h2*2-3,5,7-9,13,15H,4H2,1H3,(H,11,14,16)/t2*5-,7-,8-,9-/m11/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 516.46 g/mol, XLogP of -4.40, 6 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 162263889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).