5-amino-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one

C8H13N3O2S — CID 107771145

IUPAC5-amino-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(O)C(C)Sc1nc[nH]c(=O)c1N
InChIInChI=1S/C8H13N3O2S/c1-4(12)5(2)14-8-6(9)7(13)10-3-11-8/h3-5,12H,9H2,1-2H3,(H,10,11,13)
InChIKeyHGYSOUQTOHLMTF-UHFFFAOYSA-N
MW215.28 g/mol
LogP0.21
Rot. Bonds3

About 5-amino-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one

5-amino-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 107771145) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is 5-amino-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
PubChem CID107771145
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Name5-amino-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(O)C(C)Sc1nc[nH]c(=O)c1N
InChIInChI=1S/C8H13N3O2S/c1-4(12)5(2)14-8-6(9)7(13)10-3-11-8/h3-5,12H,9H2,1-2H3,(H,10,11,13)
InChIKeyHGYSOUQTOHLMTF-UHFFFAOYSA-N
XLogP0.21
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one (CID 107771145) is 5-amino-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one is CC(O)C(C)Sc1nc[nH]c(=O)c1N.
What is the InChIKey of 5-amino-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is HGYSOUQTOHLMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-4(12)5(2)14-8-6(9)7(13)10-3-11-8/h3-5,12H,9H2,1-2H3,(H,10,11,13).
What are the key properties of 5-amino-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one?
5-amino-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 215.28 g/mol, XLogP of 0.21, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 107771145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).