3-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-6-imino-3H-pyridin-2-one

C9H12N2O3S — CID 166046741

IUPAC3-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-6-imino-3H-pyridin-2-one
SMILES[H]/N=C1\C=CC([C@@H]2CS[C@H](CO)O2)C(=O)N1
InChIInChI=1S/C9H12N2O3S/c10-7-2-1-5(9(13)11-7)6-4-15-8(3-12)14-6/h1-2,5-6,8,12H,3-4H2,(H2,10,11,13)/t5?,6-,8+/m0/s1
InChIKeyRJASBFKPKAEBFM-KVWYPCGYSA-N
MW228.27 g/mol
LogP-0.28
Rot. Bonds2

About 3-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-6-imino-3H-pyridin-2-one

3-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-6-imino-3H-pyridin-2-one (PubChem CID 166046741) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 3-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-6-imino-3H-pyridin-2-one.

Molecular Properties

Compound Name3-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-6-imino-3H-pyridin-2-one
PubChem CID166046741
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name3-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-6-imino-3H-pyridin-2-one
SMILES[H]/N=C1\C=CC([C@@H]2CS[C@H](CO)O2)C(=O)N1
InChIInChI=1S/C9H12N2O3S/c10-7-2-1-5(9(13)11-7)6-4-15-8(3-12)14-6/h1-2,5-6,8,12H,3-4H2,(H2,10,11,13)/t5?,6-,8+/m0/s1
InChIKeyRJASBFKPKAEBFM-KVWYPCGYSA-N
XLogP-0.28
TPSA82.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-6-imino-3H-pyridin-2-one with MolForge

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Related Compounds

3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-imino-3H-pyridin-2-one
CID 140534274
2-[[[(2R,5S)-3,4-dihydroxy-5-(6-imino-2-oxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 147471562
2-(hydroxymethyl)-1,3-oxathiolane-5-carboxylic acid
CID 57320809
6-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1H-pyrimidin-2-one
CID 54511648
5-fluoro-1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione
CID 11967954
4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-3-methyl-4H-pyrimidin-2-one
CID 163711216
3-[(2S,6S)-6-(hydroxymethyl)-5-methylidene-2H-pyran-2-yl]-3H-pyridine-2,6-dione
CID 44562410
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-5H-pyrimidin-4-one
CID 140510094
(Z)-3-[[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]amino]prop-2-enimidamide
CID 136634784
5-(2-bromoethenyl)-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione
CID 512314
5-ethenyl-3-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyridine-2,6-dione
CID 24883911
1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]-5-imino-2H-1,4-diazepin-3-one
CID 169190428

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-6-imino-3H-pyridin-2-one?
The IUPAC name of 3-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-6-imino-3H-pyridin-2-one (CID 166046741) is 3-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-6-imino-3H-pyridin-2-one.
What is the SMILES notation for 3-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-6-imino-3H-pyridin-2-one?
The canonical SMILES for 3-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-6-imino-3H-pyridin-2-one is [H]/N=C1\C=CC([C@@H]2CS[C@H](CO)O2)C(=O)N1.
What is the InChIKey of 3-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-6-imino-3H-pyridin-2-one?
The InChIKey is RJASBFKPKAEBFM-KVWYPCGYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c10-7-2-1-5(9(13)11-7)6-4-15-8(3-12)14-6/h1-2,5-6,8,12H,3-4H2,(H2,10,11,13)/t5?,6-,8+/m0/s1.
What are the key properties of 3-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-6-imino-3H-pyridin-2-one?
3-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-6-imino-3H-pyridin-2-one has a molecular weight of 228.27 g/mol, XLogP of -0.28, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-6-imino-3H-pyridin-2-one is sourced from PubChem (CID 166046741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).