[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-amino-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate

C16H18N4O8S2 — CID 135446045

About [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-amino-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate

[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-amino-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate (PubChem CID 135446045) has the molecular formula C16H18N4O8S2 and a molecular weight of 458.47 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-amino-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-amino-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate
• PubChem CID: 135446045
• Molecular Formula: C16H18N4O8S2
• Molecular Weight: 458.47 g/mol
• Exact Mass: 458.06
• IUPAC Name: [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-amino-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2c(=S)sc3c(=O)[nH]c(N)nc32)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C16H18N4O8S2/c1-5(21)25-4-8-9(26-6(2)22)10(27-7(3)23)14(28-8)20-12-11(30-16(20)29)13(24)19-15(17)18-12/h8-10,14H,4H2,1-3H3,(H3,17,18,19,24)/t8-,9+,10-,14-/m1/s1
• InChIKey: CXSOAQZOHKFXRH-QOBXEIRBSA-N
• XLogP: 0.42
• TPSA: 164.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.47
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-amino-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-amino-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate (CID 135446045) is [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-amino-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-amino-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-amino-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2c(=S)sc3c(=O)[nH]c(N)nc32)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-amino-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate?

The InChIKey is CXSOAQZOHKFXRH-QOBXEIRBSA-N. The full InChI is InChI=1S/C16H18N4O8S2/c1-5(21)25-4-8-9(26-6(2)22)10(27-7(3)23)14(28-8)20-12-11(30-16(20)29)13(24)19-15(17)18-12/h8-10,14H,4H2,1-3H3,(H3,17,18,19,24)/t8-,9+,10-,14-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-amino-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate?

[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-amino-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate has a molecular weight of 458.47 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-amino-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 135446045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).