4-amino-1-[(2R,5S)-2-(hydroxymethyl)-5-methyl-1,3-oxathiolan-5-yl]pyrimidin-2-one

C9H13N3O3S — CID 118718719

IUPAC4-amino-1-[(2R,5S)-2-(hydroxymethyl)-5-methyl-1,3-oxathiolan-5-yl]pyrimidin-2-one
SMILESC[C@@]1(n2ccc(N)nc2=O)CS[C@H](CO)O1
InChIInChI=1S/C9H13N3O3S/c1-9(5-16-7(4-13)15-9)12-3-2-6(10)11-8(12)14/h2-3,7,13H,4-5H2,1H3,(H2,10,11,14)/t7-,9+/m1/s1
InChIKeyRLBZPHGEQPJSBX-APPZFPTMSA-N
MW243.29 g/mol
LogP-0.42
Rot. Bonds2

About 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-5-methyl-1,3-oxathiolan-5-yl]pyrimidin-2-one

4-amino-1-[(2R,5S)-2-(hydroxymethyl)-5-methyl-1,3-oxathiolan-5-yl]pyrimidin-2-one (PubChem CID 118718719) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-5-methyl-1,3-oxathiolan-5-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,5S)-2-(hydroxymethyl)-5-methyl-1,3-oxathiolan-5-yl]pyrimidin-2-one
PubChem CID118718719
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name4-amino-1-[(2R,5S)-2-(hydroxymethyl)-5-methyl-1,3-oxathiolan-5-yl]pyrimidin-2-one
SMILESC[C@@]1(n2ccc(N)nc2=O)CS[C@H](CO)O1
InChIInChI=1S/C9H13N3O3S/c1-9(5-16-7(4-13)15-9)12-3-2-6(10)11-8(12)14/h2-3,7,13H,4-5H2,1H3,(H2,10,11,14)/t7-,9+/m1/s1
InChIKeyRLBZPHGEQPJSBX-APPZFPTMSA-N
XLogP-0.42
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-5-methyl-1,3-oxathiolan-5-yl]pyrimidin-2-one with MolForge

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Related Compounds

4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dimethyloxolan-2-yl]pyrimidin-2-one
CID 66824648
4-amino-1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidin-2-one
CID 154134137
4-amino-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one
CID 100972802
sodium;4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;hydride
CID 175228368
1-[(2S,3R,4S,5R)-2-acetyl-3-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-aminopyrimidin-2-one
CID 175757264
4-amino-1-[(2S,3R,4S,5R)-2-(3,5-dimethylbenzoyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 142660888
4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;phosphoric acid
CID 173006607
bis(4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one);sulfuric acid
CID 78322817
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one phosphate
CID 56847966
4-amino-1-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]pyrimidin-2-one
CID 10934069
4-amino-1-[(5S)-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one
CID 142192946
4-amino-1-[(2R,3R,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 66576269

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-5-methyl-1,3-oxathiolan-5-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-5-methyl-1,3-oxathiolan-5-yl]pyrimidin-2-one (CID 118718719) is 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-5-methyl-1,3-oxathiolan-5-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-5-methyl-1,3-oxathiolan-5-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-5-methyl-1,3-oxathiolan-5-yl]pyrimidin-2-one is C[C@@]1(n2ccc(N)nc2=O)CS[C@H](CO)O1.
What is the InChIKey of 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-5-methyl-1,3-oxathiolan-5-yl]pyrimidin-2-one?
The InChIKey is RLBZPHGEQPJSBX-APPZFPTMSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-9(5-16-7(4-13)15-9)12-3-2-6(10)11-8(12)14/h2-3,7,13H,4-5H2,1H3,(H2,10,11,14)/t7-,9+/m1/s1.
What are the key properties of 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-5-methyl-1,3-oxathiolan-5-yl]pyrimidin-2-one?
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-5-methyl-1,3-oxathiolan-5-yl]pyrimidin-2-one has a molecular weight of 243.29 g/mol, XLogP of -0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-5-methyl-1,3-oxathiolan-5-yl]pyrimidin-2-one is sourced from PubChem (CID 118718719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).