1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-oxobutyl)pyrimidine-2,4-dione

C13H18N2O7 — CID 59207871

IUPAC1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-oxobutyl)pyrimidine-2,4-dione
SMILESCC(=O)CCc1cn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C13H18N2O7/c1-6(17)2-3-7-4-15(13(21)14-11(7)20)12-10(19)9(18)8(5-16)22-12/h4,8-10,12,16,18-19H,2-3,5H2,1H3,(H,14,20,21)/t8-,9?,10+,12-/m1/s1
InChIKeyISLFQGWWJOFJBZ-WSVRWTTQSA-N
MW314.29 g/mol
LogP-2.33
Rot. Bonds5

About 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-oxobutyl)pyrimidine-2,4-dione

1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-oxobutyl)pyrimidine-2,4-dione (PubChem CID 59207871) has the molecular formula C13H18N2O7 and a molecular weight of 314.29 g/mol. Its IUPAC name is 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-oxobutyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-oxobutyl)pyrimidine-2,4-dione
PubChem CID59207871
Molecular FormulaC13H18N2O7
Molecular Weight314.29 g/mol
Exact Mass314.11
IUPAC Name1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-oxobutyl)pyrimidine-2,4-dione
SMILESCC(=O)CCc1cn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C13H18N2O7/c1-6(17)2-3-7-4-15(13(21)14-11(7)20)12-10(19)9(18)8(5-16)22-12/h4,8-10,12,16,18-19H,2-3,5H2,1H3,(H,14,20,21)/t8-,9?,10+,12-/m1/s1
InChIKeyISLFQGWWJOFJBZ-WSVRWTTQSA-N
XLogP-2.33
TPSA141.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 5-2.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-oxopropyl)pyrimidine-2,4-dione
CID 57450617
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-hydroxyethyl)pyrimidine-2,4-dione
CID 57210215
2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid
CID 57091267
5-but-3-enyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21456101
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-2-enylpyrimidine-2,4-dione
CID 57260320
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
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-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-hydroxyprop-2-enyl)pyrimidine-2,4-dione
CID 66918875
5-methyl-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 7300708
N-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]formamide
CID 175538459
1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-5-propylpyrimidine-2,4-dione
CID 67460857

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-oxobutyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-oxobutyl)pyrimidine-2,4-dione (CID 59207871) is 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-oxobutyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-oxobutyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-oxobutyl)pyrimidine-2,4-dione is CC(=O)CCc1cn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-oxobutyl)pyrimidine-2,4-dione?
The InChIKey is ISLFQGWWJOFJBZ-WSVRWTTQSA-N. The full InChI is InChI=1S/C13H18N2O7/c1-6(17)2-3-7-4-15(13(21)14-11(7)20)12-10(19)9(18)8(5-16)22-12/h4,8-10,12,16,18-19H,2-3,5H2,1H3,(H,14,20,21)/t8-,9?,10+,12-/m1/s1.
What are the key properties of 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-oxobutyl)pyrimidine-2,4-dione?
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-oxobutyl)pyrimidine-2,4-dione has a molecular weight of 314.29 g/mol, XLogP of -2.33, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-oxobutyl)pyrimidine-2,4-dione is sourced from PubChem (CID 59207871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).