3-(2,3-dihydroxypropyl)-5-iodopyrimidin-4-one

C7H9IN2O3 — CID 82850470

IUPAC3-(2,3-dihydroxypropyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CC(O)CO
InChIInChI=1S/C7H9IN2O3/c8-6-1-9-4-10(7(6)13)2-5(12)3-11/h1,4-5,11-12H,2-3H2
InChIKeyIHLBCSNPCFIECZ-UHFFFAOYSA-N
MW296.06 g/mol
LogP-0.80
Rot. Bonds3

About 3-(2,3-dihydroxypropyl)-5-iodopyrimidin-4-one

3-(2,3-dihydroxypropyl)-5-iodopyrimidin-4-one (PubChem CID 82850470) has the molecular formula C7H9IN2O3 and a molecular weight of 296.06 g/mol. Its IUPAC name is 3-(2,3-dihydroxypropyl)-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-(2,3-dihydroxypropyl)-5-iodopyrimidin-4-one
PubChem CID82850470
Molecular FormulaC7H9IN2O3
Molecular Weight296.06 g/mol
Exact Mass295.97
IUPAC Name3-(2,3-dihydroxypropyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CC(O)CO
InChIInChI=1S/C7H9IN2O3/c8-6-1-9-4-10(7(6)13)2-5(12)3-11/h1,4-5,11-12H,2-3H2
InChIKeyIHLBCSNPCFIECZ-UHFFFAOYSA-N
XLogP-0.80
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.06
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroxypropyl)-5-iodopyrimidin-4-one?
The IUPAC name of 3-(2,3-dihydroxypropyl)-5-iodopyrimidin-4-one (CID 82850470) is 3-(2,3-dihydroxypropyl)-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-(2,3-dihydroxypropyl)-5-iodopyrimidin-4-one?
The canonical SMILES for 3-(2,3-dihydroxypropyl)-5-iodopyrimidin-4-one is O=c1c(I)cncn1CC(O)CO.
What is the InChIKey of 3-(2,3-dihydroxypropyl)-5-iodopyrimidin-4-one?
The InChIKey is IHLBCSNPCFIECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IN2O3/c8-6-1-9-4-10(7(6)13)2-5(12)3-11/h1,4-5,11-12H,2-3H2.
What are the key properties of 3-(2,3-dihydroxypropyl)-5-iodopyrimidin-4-one?
3-(2,3-dihydroxypropyl)-5-iodopyrimidin-4-one has a molecular weight of 296.06 g/mol, XLogP of -0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxypropyl)-5-iodopyrimidin-4-one is sourced from PubChem (CID 82850470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).