[(2R,3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-octoxyoxolan-2-yl]methyl acetate

C22H32N4O7S — CID 11612968

About [(2R,3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-octoxyoxolan-2-yl]methyl acetate

[(2R,3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-octoxyoxolan-2-yl]methyl acetate (PubChem CID 11612968) has the molecular formula C22H32N4O7S and a molecular weight of 496.59 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-octoxyoxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-octoxyoxolan-2-yl]methyl acetate
• PubChem CID: 11612968
• Molecular Formula: C22H32N4O7S
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.20
• IUPAC Name: [(2R,3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-octoxyoxolan-2-yl]methyl acetate
• SMILES: CCCCCCCCO[C@@H]1[C@@H](OC(C)=O)[C@H](n2c(=O)sc3cnc(N)nc32)O[C@@H]1COC(C)=O
• InChI: InChI=1S/C22H32N4O7S/c1-4-5-6-7-8-9-10-30-17-15(12-31-13(2)27)33-20(18(17)32-14(3)28)26-19-16(34-22(26)29)11-24-21(23)25-19/h11,15,17-18,20H,4-10,12H2,1-3H3,(H2,23,24,25)/t15-,17+,18-,20-/m1/s1
• InChIKey: ZBUCCXAHCNGSIV-MJKGWSOKSA-N
• XLogP: 2.57
• TPSA: 144.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-octoxyoxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-octoxyoxolan-2-yl]methyl acetate (CID 11612968) is [(2R,3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-octoxyoxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-octoxyoxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-octoxyoxolan-2-yl]methyl acetate is CCCCCCCCO[C@@H]1[C@@H](OC(C)=O)[C@H](n2c(=O)sc3cnc(N)nc32)O[C@@H]1COC(C)=O.

What is the InChIKey of [(2R,3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-octoxyoxolan-2-yl]methyl acetate?

The InChIKey is ZBUCCXAHCNGSIV-MJKGWSOKSA-N. The full InChI is InChI=1S/C22H32N4O7S/c1-4-5-6-7-8-9-10-30-17-15(12-31-13(2)27)33-20(18(17)32-14(3)28)26-19-16(34-22(26)29)11-24-21(23)25-19/h11,15,17-18,20H,4-10,12H2,1-3H3,(H2,23,24,25)/t15-,17+,18-,20-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-octoxyoxolan-2-yl]methyl acetate?

[(2R,3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-octoxyoxolan-2-yl]methyl acetate has a molecular weight of 496.59 g/mol, XLogP of 2.57, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-octoxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 11612968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).