1-(2,3,4-trihydroxybutyl)pyrimidine-2,4-dione

C8H12N2O5 — CID 20847390

IUPAC1-(2,3,4-trihydroxybutyl)pyrimidine-2,4-dione
SMILESO=c1ccn(CC(O)C(O)CO)c(=O)[nH]1
InChIInChI=1S/C8H12N2O5/c11-4-6(13)5(12)3-10-2-1-7(14)9-8(10)15/h1-2,5-6,11-13H,3-4H2,(H,9,14,15)
InChIKeyLDUAJYDZWKGQKY-UHFFFAOYSA-N
MW216.19 g/mol
LogP-2.75
Rot. Bonds4

About 1-(2,3,4-trihydroxybutyl)pyrimidine-2,4-dione

1-(2,3,4-trihydroxybutyl)pyrimidine-2,4-dione (PubChem CID 20847390) has the molecular formula C8H12N2O5 and a molecular weight of 216.19 g/mol. Its IUPAC name is 1-(2,3,4-trihydroxybutyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2,3,4-trihydroxybutyl)pyrimidine-2,4-dione
PubChem CID20847390
Molecular FormulaC8H12N2O5
Molecular Weight216.19 g/mol
Exact Mass216.07
IUPAC Name1-(2,3,4-trihydroxybutyl)pyrimidine-2,4-dione
SMILESO=c1ccn(CC(O)C(O)CO)c(=O)[nH]1
InChIInChI=1S/C8H12N2O5/c11-4-6(13)5(12)3-10-2-1-7(14)9-8(10)15/h1-2,5-6,11-13H,3-4H2,(H,9,14,15)
InChIKeyLDUAJYDZWKGQKY-UHFFFAOYSA-N
XLogP-2.75
TPSA115.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-2.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4-trihydroxybutyl)pyrimidine-2,4-dione?
The IUPAC name of 1-(2,3,4-trihydroxybutyl)pyrimidine-2,4-dione (CID 20847390) is 1-(2,3,4-trihydroxybutyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-(2,3,4-trihydroxybutyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-(2,3,4-trihydroxybutyl)pyrimidine-2,4-dione is O=c1ccn(CC(O)C(O)CO)c(=O)[nH]1.
What is the InChIKey of 1-(2,3,4-trihydroxybutyl)pyrimidine-2,4-dione?
The InChIKey is LDUAJYDZWKGQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O5/c11-4-6(13)5(12)3-10-2-1-7(14)9-8(10)15/h1-2,5-6,11-13H,3-4H2,(H,9,14,15).
What are the key properties of 1-(2,3,4-trihydroxybutyl)pyrimidine-2,4-dione?
1-(2,3,4-trihydroxybutyl)pyrimidine-2,4-dione has a molecular weight of 216.19 g/mol, XLogP of -2.75, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4-trihydroxybutyl)pyrimidine-2,4-dione is sourced from PubChem (CID 20847390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).