[(2S,3S,5R)-3-amino-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate

C12H17N3O4S — CID 139186922

IUPAC[(2S,3S,5R)-3-amino-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=S)C[C@@H]1N
InChIInChI=1S/C12H17N3O4S/c1-6-4-15(12(20)14-11(6)17)10-3-8(13)9(19-10)5-18-7(2)16/h4,8-10H,3,5,13H2,1-2H3,(H,14,17,20)/t8-,9+,10+/m0/s1
InChIKeyGWXKJQUTHGAWOF-IVZWLZJFSA-N
MW299.35 g/mol
LogP0.39
Rot. Bonds3

About [(2S,3S,5R)-3-amino-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate

[(2S,3S,5R)-3-amino-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 139186922) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is [(2S,3S,5R)-3-amino-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,5R)-3-amino-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
PubChem CID139186922
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name[(2S,3S,5R)-3-amino-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=S)C[C@@H]1N
InChIInChI=1S/C12H17N3O4S/c1-6-4-15(12(20)14-11(6)17)10-3-8(13)9(19-10)5-18-7(2)16/h4,8-10H,3,5,13H2,1-2H3,(H,14,17,20)/t8-,9+,10+/m0/s1
InChIKeyGWXKJQUTHGAWOF-IVZWLZJFSA-N
XLogP0.39
TPSA99.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3S,5R)-3-amino-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 139882678
[(2R,3S,5S)-3-acetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 22792084
[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14188749
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 22792087
[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678
[(2R,3R,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 46936617
[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 15956514
1-[(4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118311659
ethyl 3-[(2R,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoate
CID 54108692
[[(2S,3S,5S)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2S,3S,5S)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 10123320
CID 10265641
CID 10265641
1-[(2R,5R)-4-azidooxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
CID 57023339

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-3-amino-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,5R)-3-amino-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate (CID 139186922) is [(2S,3S,5R)-3-amino-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,5R)-3-amino-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,5R)-3-amino-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=S)C[C@@H]1N.
What is the InChIKey of [(2S,3S,5R)-3-amino-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The InChIKey is GWXKJQUTHGAWOF-IVZWLZJFSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-6-4-15(12(20)14-11(6)17)10-3-8(13)9(19-10)5-18-7(2)16/h4,8-10H,3,5,13H2,1-2H3,(H,14,17,20)/t8-,9+,10+/m0/s1.
What are the key properties of [(2S,3S,5R)-3-amino-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate?
[(2S,3S,5R)-3-amino-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 299.35 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-3-amino-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 139186922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).