[(2R,3R,5S)-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate;1-hydroperoxysulfanyl-4-methylbenzene

C19H22N4O7S2 — CID 161351914

About [(2R,3R,5S)-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate;1-hydroperoxysulfanyl-4-methylbenzene

[(2R,3R,5S)-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate;1-hydroperoxysulfanyl-4-methylbenzene (PubChem CID 161351914) has the molecular formula C19H22N4O7S2 and a molecular weight of 482.54 g/mol. Its IUPAC name is [(2R,3R,5S)-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate;1-hydroperoxysulfanyl-4-methylbenzene.

Molecular Properties

• Compound Name: [(2R,3R,5S)-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate;1-hydroperoxysulfanyl-4-methylbenzene
• PubChem CID: 161351914
• Molecular Formula: C19H22N4O7S2
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.09
• IUPAC Name: [(2R,3R,5S)-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate;1-hydroperoxysulfanyl-4-methylbenzene
• SMILES: CC(=O)O[C@@H]1C[C@@H](CO)O[C@H]1n1c(=O)sc2cnc(N)nc21.Cc1ccc(SOO)cc1
• InChI: InChI=1S/C12H14N4O5S.C7H8O2S/c1-5(18)20-7-2-6(4-17)21-10(7)16-9-8(22-12(16)19)3-14-11(13)15-9;1-6-2-4-7(5-3-6)10-9-8/h3,6-7,10,17H,2,4H2,1H3,(H2,13,14,15);2-5,8H,1H3/t6-,7+,10+;/m0./s1
• InChIKey: VOANZXLSEOTCCL-LVJSCHTASA-N
• XLogP: 2.14
• TPSA: 159.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S)-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate;1-hydroperoxysulfanyl-4-methylbenzene?

The IUPAC name of [(2R,3R,5S)-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate;1-hydroperoxysulfanyl-4-methylbenzene (CID 161351914) is [(2R,3R,5S)-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate;1-hydroperoxysulfanyl-4-methylbenzene.

What is the SMILES notation for [(2R,3R,5S)-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate;1-hydroperoxysulfanyl-4-methylbenzene?

The canonical SMILES for [(2R,3R,5S)-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate;1-hydroperoxysulfanyl-4-methylbenzene is CC(=O)O[C@@H]1C[C@@H](CO)O[C@H]1n1c(=O)sc2cnc(N)nc21.Cc1ccc(SOO)cc1.

What is the InChIKey of [(2R,3R,5S)-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate;1-hydroperoxysulfanyl-4-methylbenzene?

The InChIKey is VOANZXLSEOTCCL-LVJSCHTASA-N. The full InChI is InChI=1S/C12H14N4O5S.C7H8O2S/c1-5(18)20-7-2-6(4-17)21-10(7)16-9-8(22-12(16)19)3-14-11(13)15-9;1-6-2-4-7(5-3-6)10-9-8/h3,6-7,10,17H,2,4H2,1H3,(H2,13,14,15);2-5,8H,1H3/t6-,7+,10+;/m0./s1.

What are the key properties of [(2R,3R,5S)-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate;1-hydroperoxysulfanyl-4-methylbenzene?

[(2R,3R,5S)-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate;1-hydroperoxysulfanyl-4-methylbenzene has a molecular weight of 482.54 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5S)-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate;1-hydroperoxysulfanyl-4-methylbenzene is sourced from PubChem (CID 161351914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).