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

C18H22N4O9S — CID 163650628

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

[(3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(propan-2-yloxycarbonyloxymethyl)oxolan-3-yl] acetate (PubChem CID 163650628) has the molecular formula C18H22N4O9S and a molecular weight of 470.46 g/mol. Its IUPAC name is [(3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(propan-2-yloxycarbonyloxymethyl)oxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(propan-2-yloxycarbonyloxymethyl)oxolan-3-yl] acetate
• PubChem CID: 163650628
• Molecular Formula: C18H22N4O9S
• Molecular Weight: 470.46 g/mol
• Exact Mass: 470.11
• IUPAC Name: [(3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(propan-2-yloxycarbonyloxymethyl)oxolan-3-yl] acetate
• SMILES: CC(=O)O[C@H]1[C@H](n2c(=O)sc3cnc(N)nc32)OC(COC(=O)OC(C)C)[C@@H]1OC(C)=O
• InChI: InChI=1S/C18H22N4O9S/c1-7(2)28-18(26)27-6-10-12(29-8(3)23)13(30-9(4)24)15(31-10)22-14-11(32-17(22)25)5-20-16(19)21-14/h5,7,10,12-13,15H,6H2,1-4H3,(H2,19,20,21)/t10?,12-,13+,15+/m0/s1
• InChIKey: ILYKTNGEGQPDTL-KJUYJSRGSA-N
• XLogP: 0.76
• TPSA: 171.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.46
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(propan-2-yloxycarbonyloxymethyl)oxolan-3-yl] acetate (CID 163650628) is [(3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(propan-2-yloxycarbonyloxymethyl)oxolan-3-yl] acetate.

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

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

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

The InChIKey is ILYKTNGEGQPDTL-KJUYJSRGSA-N. The full InChI is InChI=1S/C18H22N4O9S/c1-7(2)28-18(26)27-6-10-12(29-8(3)23)13(30-9(4)24)15(31-10)22-14-11(32-17(22)25)5-20-16(19)21-14/h5,7,10,12-13,15H,6H2,1-4H3,(H2,19,20,21)/t10?,12-,13+,15+/m0/s1.

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

[(3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(propan-2-yloxycarbonyloxymethyl)oxolan-3-yl] acetate has a molecular weight of 470.46 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(propan-2-yloxycarbonyloxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 163650628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).