5-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-1H-pyrimidin-6-one

C8H12N2O4S — CID 171873778

IUPAC5-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(O)c1C(O)C(O)CCS
InChIInChI=1S/C8H12N2O4S/c11-4(1-2-15)6(12)5-7(13)9-3-10-8(5)14/h3-4,6,11-12,15H,1-2H2,(H2,9,10,13,14)
InChIKeyFUFPIDKFHYEEJI-UHFFFAOYSA-N
MW232.26 g/mol
LogP-0.81
Rot. Bonds4

About 5-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-1H-pyrimidin-6-one

5-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 171873778) has the molecular formula C8H12N2O4S and a molecular weight of 232.26 g/mol. Its IUPAC name is 5-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-1H-pyrimidin-6-one
PubChem CID171873778
Molecular FormulaC8H12N2O4S
Molecular Weight232.26 g/mol
Exact Mass232.05
IUPAC Name5-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(O)c1C(O)C(O)CCS
InChIInChI=1S/C8H12N2O4S/c11-4(1-2-15)6(12)5-7(13)9-3-10-8(5)14/h3-4,6,11-12,15H,1-2H2,(H2,9,10,13,14)
InChIKeyFUFPIDKFHYEEJI-UHFFFAOYSA-N
XLogP-0.81
TPSA106.44 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 5-0.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 5-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-1H-pyrimidin-6-one (CID 171873778) is 5-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-1H-pyrimidin-6-one is O=c1[nH]cnc(O)c1C(O)C(O)CCS.
What is the InChIKey of 5-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is FUFPIDKFHYEEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4S/c11-4(1-2-15)6(12)5-7(13)9-3-10-8(5)14/h3-4,6,11-12,15H,1-2H2,(H2,9,10,13,14).
What are the key properties of 5-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-1H-pyrimidin-6-one?
5-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 232.26 g/mol, XLogP of -0.81, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 171873778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).