[(2S)-2-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-2-sulfanylethyl] acetate

C9H13N3O4S — CID 5481517

IUPAC[(2S)-2-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-2-sulfanylethyl] acetate
SMILESCC(=O)OC[C@H](S)OCn1ccc(N)nc1=O
InChIInChI=1S/C9H13N3O4S/c1-6(13)15-4-8(17)16-5-12-3-2-7(10)11-9(12)14/h2-3,8,17H,4-5H2,1H3,(H2,10,11,14)/t8-/m0/s1
InChIKeyVYLPZYMUFXOFFA-QMMMGPOBSA-N
MW259.29 g/mol
LogP-0.38
Rot. Bonds5

About [(2S)-2-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-2-sulfanylethyl] acetate

[(2S)-2-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-2-sulfanylethyl] acetate (PubChem CID 5481517) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is [(2S)-2-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-2-sulfanylethyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-2-sulfanylethyl] acetate
PubChem CID5481517
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name[(2S)-2-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-2-sulfanylethyl] acetate
SMILESCC(=O)OC[C@H](S)OCn1ccc(N)nc1=O
InChIInChI=1S/C9H13N3O4S/c1-6(13)15-4-8(17)16-5-12-3-2-7(10)11-9(12)14/h2-3,8,17H,4-5H2,1H3,(H2,10,11,14)/t8-/m0/s1
InChIKeyVYLPZYMUFXOFFA-QMMMGPOBSA-N
XLogP-0.38
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(2S)-2-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-2-sulfanylethyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-4-hydroxybutanenitrile
CID 70375406
4-amino-1-[[(2R)-2-[hydroxy(methoxy)phosphinothioyl]oxy-1-methoxypentan-3-yl]oxymethyl]pyrimidin-2-one
CID 142901249
4-amino-1-(3-fluoro-2-hydroxypropyl)pyrimidin-2-one
CID 10419944
4-amino-1-[3-hydroxy-2-(phosphanylmethoxy)propyl]pyrimidin-2-one
CID 57318291
[3-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxypropyl]-trimethylazanium
CID 10515656
4-amino-1-[(2R,3R)-3-hydroxy-2-(hydroxymethyl)butyl]pyrimidin-2-one
CID 90410803
4-O-[3-(4-amino-2-oxopyrimidin-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
CID 140732339
1-acetyl-4-aminopyrimidin-2-one;methane
CID 174689479
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-hydroxy-oxophosphanium
CID 90431923
4-amino-1-[3-fluoro-2-(phosphanylmethoxy)propyl]pyrimidin-2-one
CID 67643437
4-amino-1-[(2S)-2,4-dihydroxybutyl]pyrimidin-2-one
CID 102443241
[4-(4-amino-2-oxopyrimidin-1-yl)-2-methoxybutyl] dihydrogen phosphate
CID 137398895

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-2-sulfanylethyl] acetate?
The IUPAC name of [(2S)-2-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-2-sulfanylethyl] acetate (CID 5481517) is [(2S)-2-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-2-sulfanylethyl] acetate.
What is the SMILES notation for [(2S)-2-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-2-sulfanylethyl] acetate?
The canonical SMILES for [(2S)-2-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-2-sulfanylethyl] acetate is CC(=O)OC[C@H](S)OCn1ccc(N)nc1=O.
What is the InChIKey of [(2S)-2-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-2-sulfanylethyl] acetate?
The InChIKey is VYLPZYMUFXOFFA-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-6(13)15-4-8(17)16-5-12-3-2-7(10)11-9(12)14/h2-3,8,17H,4-5H2,1H3,(H2,10,11,14)/t8-/m0/s1.
What are the key properties of [(2S)-2-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-2-sulfanylethyl] acetate?
[(2S)-2-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-2-sulfanylethyl] acetate has a molecular weight of 259.29 g/mol, XLogP of -0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-2-sulfanylethyl] acetate is sourced from PubChem (CID 5481517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).