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

C9H13N3O3S — CID 163710891

IUPAC4-amino-1-[(2R,4R)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-5-methylpyrimidin-2-one
SMILESCc1cn([C@H]2CO[C@@H](CO)S2)c(=O)nc1N
InChIInChI=1S/C9H13N3O3S/c1-5-2-12(9(14)11-8(5)10)6-4-15-7(3-13)16-6/h2,6-7,13H,3-4H2,1H3,(H2,10,11,14)/t6-,7-/m1/s1
InChIKeyKJCWGDMGDZPLIL-RNFRBKRXSA-N
MW243.29 g/mol
LogP-0.29
Rot. Bonds2

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

4-amino-1-[(2R,4R)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-5-methylpyrimidin-2-one (PubChem CID 163710891) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 4-amino-1-[(2R,4R)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,4R)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-5-methylpyrimidin-2-one
PubChem CID163710891
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name4-amino-1-[(2R,4R)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-5-methylpyrimidin-2-one
SMILESCc1cn([C@H]2CO[C@@H](CO)S2)c(=O)nc1N
InChIInChI=1S/C9H13N3O3S/c1-5-2-12(9(14)11-8(5)10)6-4-15-7(3-13)16-6/h2,6-7,13H,3-4H2,1H3,(H2,10,11,14)/t6-,7-/m1/s1
InChIKeyKJCWGDMGDZPLIL-RNFRBKRXSA-N
XLogP-0.29
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 ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-1-[(2R,4R)-2-(methoxymethyl)-1,3-oxathiolan-4-yl]-5-methylpyrimidin-2-one
CID 118494732
4-amino-1-[(6S)-6-(hydroxymethyl)oxan-2-yl]-5-methylpyrimidin-2-one
CID 171505178
4-amino-1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 71158798
[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate
CID 23588775
4-amino-5-methyl-1-(3-oxo-1,3-oxathiolan-5-yl)pyrimidin-2-one
CID 59795749
4-amino-1-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidin-2-one
CID 175677677
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;ethane
CID 144939654
6-amino-1-[(2R,4R)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one
CID 46186753
4-amino-1-[5-(hydroxymethyl)-3,4-dimethoxyoxolan-2-yl]-5-methylpyrimidin-2-one
CID 155454878
4-amino-1-[(2R,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 57212120
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;trihydroxy(sulfanylidene)-λ5-phosphane
CID 121380323
4-amino-1-[(5S,6S,7R)-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]-5-methylpyrimidin-2-one
CID 24951111

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4R)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-5-methylpyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,4R)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-5-methylpyrimidin-2-one (CID 163710891) is 4-amino-1-[(2R,4R)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-5-methylpyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,4R)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-5-methylpyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,4R)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-5-methylpyrimidin-2-one is Cc1cn([C@H]2CO[C@@H](CO)S2)c(=O)nc1N.
What is the InChIKey of 4-amino-1-[(2R,4R)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-5-methylpyrimidin-2-one?
The InChIKey is KJCWGDMGDZPLIL-RNFRBKRXSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-5-2-12(9(14)11-8(5)10)6-4-15-7(3-13)16-6/h2,6-7,13H,3-4H2,1H3,(H2,10,11,14)/t6-,7-/m1/s1.
What are the key properties of 4-amino-1-[(2R,4R)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-5-methylpyrimidin-2-one?
4-amino-1-[(2R,4R)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-5-methylpyrimidin-2-one has a molecular weight of 243.29 g/mol, XLogP of -0.29, 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,4R)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-5-methylpyrimidin-2-one is sourced from PubChem (CID 163710891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).