4-(hydroxymethylamino)-1-(1,3-oxathiolan-5-yl)pyrimidin-2-one

C8H11N3O3S — CID 69105960

IUPAC4-(hydroxymethylamino)-1-(1,3-oxathiolan-5-yl)pyrimidin-2-one
SMILESO=c1nc(NCO)ccn1C1CSCO1
InChIInChI=1S/C8H11N3O3S/c12-4-9-6-1-2-11(8(13)10-6)7-3-15-5-14-7/h1-2,7,12H,3-5H2,(H,9,10,13)
InChIKeyMKDOSUITUVLSEQ-UHFFFAOYSA-N
MW229.26 g/mol
LogP-0.18
Rot. Bonds3

About 4-(hydroxymethylamino)-1-(1,3-oxathiolan-5-yl)pyrimidin-2-one

4-(hydroxymethylamino)-1-(1,3-oxathiolan-5-yl)pyrimidin-2-one (PubChem CID 69105960) has the molecular formula C8H11N3O3S and a molecular weight of 229.26 g/mol. Its IUPAC name is 4-(hydroxymethylamino)-1-(1,3-oxathiolan-5-yl)pyrimidin-2-one.

Molecular Properties

Compound Name4-(hydroxymethylamino)-1-(1,3-oxathiolan-5-yl)pyrimidin-2-one
PubChem CID69105960
Molecular FormulaC8H11N3O3S
Molecular Weight229.26 g/mol
Exact Mass229.05
IUPAC Name4-(hydroxymethylamino)-1-(1,3-oxathiolan-5-yl)pyrimidin-2-one
SMILESO=c1nc(NCO)ccn1C1CSCO1
InChIInChI=1S/C8H11N3O3S/c12-4-9-6-1-2-11(8(13)10-6)7-3-15-5-14-7/h1-2,7,12H,3-5H2,(H,9,10,13)
InChIKeyMKDOSUITUVLSEQ-UHFFFAOYSA-N
XLogP-0.18
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[ethyl(2-methylpropyl)amino]-1-[(5S)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 170058236
4-[(dimethylamino)methylamino]-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one
CID 10236293
3-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]propanenitrile
CID 10779105
1-[(2S,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 56624884
1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-[(2-oxo-1,3,2λ5-dioxaphosphonan-2-yl)amino]pyrimidin-2-one
CID 142664760
4-(6-aminohexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 14698388
chloromethane;ethane;4-(hydroxyamino)-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 169252416
4-(benzotriazol-1-ylmethylamino)-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one
CID 59035833
1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-4-(4-hydroxybutylamino)pyrimidin-2-one
CID 11757043
4-(butylamino)-1-[(5S)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 170058169
N-[1-[(2R,4S)-4-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 504298
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(prop-2-ynylamino)pyrimidin-2-one
CID 158523456

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethylamino)-1-(1,3-oxathiolan-5-yl)pyrimidin-2-one?
The IUPAC name of 4-(hydroxymethylamino)-1-(1,3-oxathiolan-5-yl)pyrimidin-2-one (CID 69105960) is 4-(hydroxymethylamino)-1-(1,3-oxathiolan-5-yl)pyrimidin-2-one.
What is the SMILES notation for 4-(hydroxymethylamino)-1-(1,3-oxathiolan-5-yl)pyrimidin-2-one?
The canonical SMILES for 4-(hydroxymethylamino)-1-(1,3-oxathiolan-5-yl)pyrimidin-2-one is O=c1nc(NCO)ccn1C1CSCO1.
What is the InChIKey of 4-(hydroxymethylamino)-1-(1,3-oxathiolan-5-yl)pyrimidin-2-one?
The InChIKey is MKDOSUITUVLSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3S/c12-4-9-6-1-2-11(8(13)10-6)7-3-15-5-14-7/h1-2,7,12H,3-5H2,(H,9,10,13).
What are the key properties of 4-(hydroxymethylamino)-1-(1,3-oxathiolan-5-yl)pyrimidin-2-one?
4-(hydroxymethylamino)-1-(1,3-oxathiolan-5-yl)pyrimidin-2-one has a molecular weight of 229.26 g/mol, XLogP of -0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethylamino)-1-(1,3-oxathiolan-5-yl)pyrimidin-2-one is sourced from PubChem (CID 69105960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).