4-amino-5-methyl-1-(3-oxo-1,3-oxathiolan-5-yl)pyrimidin-2-one

C8H11N3O3S — CID 59795749

IUPAC4-amino-5-methyl-1-(3-oxo-1,3-oxathiolan-5-yl)pyrimidin-2-one
SMILESCc1cn(C2CS(=O)CO2)c(=O)nc1N
InChIInChI=1S/C8H11N3O3S/c1-5-2-11(8(12)10-7(5)9)6-3-15(13)4-14-6/h2,6H,3-4H2,1H3,(H2,9,10,12)
InChIKeyPQFQJYSLGQBVRU-UHFFFAOYSA-N
MW229.26 g/mol
LogP-0.63
Rot. Bonds1

About 4-amino-5-methyl-1-(3-oxo-1,3-oxathiolan-5-yl)pyrimidin-2-one

4-amino-5-methyl-1-(3-oxo-1,3-oxathiolan-5-yl)pyrimidin-2-one (PubChem CID 59795749) has the molecular formula C8H11N3O3S and a molecular weight of 229.26 g/mol. Its IUPAC name is 4-amino-5-methyl-1-(3-oxo-1,3-oxathiolan-5-yl)pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-5-methyl-1-(3-oxo-1,3-oxathiolan-5-yl)pyrimidin-2-one
PubChem CID59795749
Molecular FormulaC8H11N3O3S
Molecular Weight229.26 g/mol
Exact Mass229.05
IUPAC Name4-amino-5-methyl-1-(3-oxo-1,3-oxathiolan-5-yl)pyrimidin-2-one
SMILESCc1cn(C2CS(=O)CO2)c(=O)nc1N
InChIInChI=1S/C8H11N3O3S/c1-5-2-11(8(12)10-7(5)9)6-3-15(13)4-14-6/h2,6H,3-4H2,1H3,(H2,9,10,12)
InChIKeyPQFQJYSLGQBVRU-UHFFFAOYSA-N
XLogP-0.63
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-1-[(2R,5R)-5-ethyloxolan-2-yl]-5-methylpyrimidin-2-one
CID 164835462
4-amino-1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 71158798
4-amino-1-[(2S,4R)-4-hydroxy-5-methylideneoxolan-2-yl]-5-methylpyrimidin-2-one
CID 124674649
4-amino-1-[(6S)-6-(hydroxymethyl)oxan-2-yl]-5-methylpyrimidin-2-one
CID 171505178
1-[(4aS,6S,7aS)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d]trioxin-6-yl]-4-amino-5-methylpyrimidin-2-one
CID 87917568
4-amino-1-[(2R,4R)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-5-methylpyrimidin-2-one
CID 163710891
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;ethane
CID 144939654
4-amino-1-[(2R,4S,5R)-5-(chloromethyl)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidin-2-one
CID 174114270
4-amino-1-[(2R,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 57212120
4-amino-1-[(5S,6S,7R)-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]-5-methylpyrimidin-2-one
CID 24951111
4-amino-1-[(3R,5R,7S)-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-dien-5-yl]-5-methylpyrimidin-2-one
CID 57413917
4-amino-1-[(2R,4R)-2-(methoxymethyl)-1,3-oxathiolan-4-yl]-5-methylpyrimidin-2-one
CID 118494732

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-methyl-1-(3-oxo-1,3-oxathiolan-5-yl)pyrimidin-2-one?
The IUPAC name of 4-amino-5-methyl-1-(3-oxo-1,3-oxathiolan-5-yl)pyrimidin-2-one (CID 59795749) is 4-amino-5-methyl-1-(3-oxo-1,3-oxathiolan-5-yl)pyrimidin-2-one.
What is the SMILES notation for 4-amino-5-methyl-1-(3-oxo-1,3-oxathiolan-5-yl)pyrimidin-2-one?
The canonical SMILES for 4-amino-5-methyl-1-(3-oxo-1,3-oxathiolan-5-yl)pyrimidin-2-one is Cc1cn(C2CS(=O)CO2)c(=O)nc1N.
What is the InChIKey of 4-amino-5-methyl-1-(3-oxo-1,3-oxathiolan-5-yl)pyrimidin-2-one?
The InChIKey is PQFQJYSLGQBVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3S/c1-5-2-11(8(12)10-7(5)9)6-3-15(13)4-14-6/h2,6H,3-4H2,1H3,(H2,9,10,12).
What are the key properties of 4-amino-5-methyl-1-(3-oxo-1,3-oxathiolan-5-yl)pyrimidin-2-one?
4-amino-5-methyl-1-(3-oxo-1,3-oxathiolan-5-yl)pyrimidin-2-one has a molecular weight of 229.26 g/mol, XLogP of -0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-methyl-1-(3-oxo-1,3-oxathiolan-5-yl)pyrimidin-2-one is sourced from PubChem (CID 59795749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).