[(2R,3S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-2-(chloromethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

C17H25ClN4O6 — CID 169068465

About [(2R,3S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-2-(chloromethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

[(2R,3S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-2-(chloromethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 169068465) has the molecular formula C17H25ClN4O6 and a molecular weight of 416.86 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-2-(chloromethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-2-(chloromethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
• PubChem CID: 169068465
• Molecular Formula: C17H25ClN4O6
• Molecular Weight: 416.86 g/mol
• Exact Mass: 416.15
• IUPAC Name: [(2R,3S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-2-(chloromethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
• SMILES: CC(C)C(=O)OC[C@@]1(CCl)O[C@@H](n2ncc(N)nc2=O)C[C@@H]1OC(=O)C(C)C
• InChI: InChI=1S/C17H25ClN4O6/c1-9(2)14(23)26-8-17(7-18)11(27-15(24)10(3)4)5-13(28-17)22-16(25)21-12(19)6-20-22/h6,9-11,13H,5,7-8H2,1-4H3,(H2,19,21,25)/t11-,13+,17+/m0/s1
• InChIKey: IKDBGJMGFMHKAD-XTQGRXLLSA-N
• XLogP: 0.88
• TPSA: 135.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.86
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-2-(chloromethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

The IUPAC name of [(2R,3S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-2-(chloromethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (CID 169068465) is [(2R,3S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-2-(chloromethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.

What is the SMILES notation for [(2R,3S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-2-(chloromethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

The canonical SMILES for [(2R,3S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-2-(chloromethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is CC(C)C(=O)OC[C@@]1(CCl)O[C@@H](n2ncc(N)nc2=O)C[C@@H]1OC(=O)C(C)C.

What is the InChIKey of [(2R,3S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-2-(chloromethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

The InChIKey is IKDBGJMGFMHKAD-XTQGRXLLSA-N. The full InChI is InChI=1S/C17H25ClN4O6/c1-9(2)14(23)26-8-17(7-18)11(27-15(24)10(3)4)5-13(28-17)22-16(25)21-12(19)6-20-22/h6,9-11,13H,5,7-8H2,1-4H3,(H2,19,21,25)/t11-,13+,17+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-2-(chloromethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

[(2R,3S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-2-(chloromethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 416.86 g/mol, XLogP of 0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-2-(chloromethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 169068465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).