[(2R,4S,5R)-3,4-diacetyloxy-5-[2-oxo-4-(propan-2-ylsulfanylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate

C17H24N4O8S — CID 122521990

About [(2R,4S,5R)-3,4-diacetyloxy-5-[2-oxo-4-(propan-2-ylsulfanylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate

[(2R,4S,5R)-3,4-diacetyloxy-5-[2-oxo-4-(propan-2-ylsulfanylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate (PubChem CID 122521990) has the molecular formula C17H24N4O8S and a molecular weight of 444.47 g/mol. Its IUPAC name is [(2R,4S,5R)-3,4-diacetyloxy-5-[2-oxo-4-(propan-2-ylsulfanylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-3,4-diacetyloxy-5-[2-oxo-4-(propan-2-ylsulfanylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate
• PubChem CID: 122521990
• Molecular Formula: C17H24N4O8S
• Molecular Weight: 444.47 g/mol
• Exact Mass: 444.13
• IUPAC Name: [(2R,4S,5R)-3,4-diacetyloxy-5-[2-oxo-4-(propan-2-ylsulfanylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2cnc(NSC(C)C)nc2=O)[C@@H](OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C17H24N4O8S/c1-8(2)30-20-16-18-7-21(17(25)19-16)15-14(28-11(5)24)13(27-10(4)23)12(29-15)6-26-9(3)22/h7-8,12-15H,6H2,1-5H3,(H,19,20,25)/t12-,13?,14+,15-/m1/s1
• InChIKey: RSQSXDIDHUYJSF-FSJTYKKLSA-N
• XLogP: 0.43
• TPSA: 147.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.47
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-3,4-diacetyloxy-5-[2-oxo-4-(propan-2-ylsulfanylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,4S,5R)-3,4-diacetyloxy-5-[2-oxo-4-(propan-2-ylsulfanylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate (CID 122521990) is [(2R,4S,5R)-3,4-diacetyloxy-5-[2-oxo-4-(propan-2-ylsulfanylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,4S,5R)-3,4-diacetyloxy-5-[2-oxo-4-(propan-2-ylsulfanylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,4S,5R)-3,4-diacetyloxy-5-[2-oxo-4-(propan-2-ylsulfanylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc(NSC(C)C)nc2=O)[C@@H](OC(C)=O)C1OC(C)=O.

What is the InChIKey of [(2R,4S,5R)-3,4-diacetyloxy-5-[2-oxo-4-(propan-2-ylsulfanylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate?

The InChIKey is RSQSXDIDHUYJSF-FSJTYKKLSA-N. The full InChI is InChI=1S/C17H24N4O8S/c1-8(2)30-20-16-18-7-21(17(25)19-16)15-14(28-11(5)24)13(27-10(4)23)12(29-15)6-26-9(3)22/h7-8,12-15H,6H2,1-5H3,(H,19,20,25)/t12-,13?,14+,15-/m1/s1.

What are the key properties of [(2R,4S,5R)-3,4-diacetyloxy-5-[2-oxo-4-(propan-2-ylsulfanylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate?

[(2R,4S,5R)-3,4-diacetyloxy-5-[2-oxo-4-(propan-2-ylsulfanylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate has a molecular weight of 444.47 g/mol, XLogP of 0.43, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-3,4-diacetyloxy-5-[2-oxo-4-(propan-2-ylsulfanylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 122521990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).