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

C17H25ClN4O6 — CID 169068244

IUPAC[(2R,3S)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-2-(chloromethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@@]1(CCl)OC(n2ncc(N)nc2=O)C[C@@H]1OC(=O)C(C)C
InChIInChI=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
InChIKeyIKDBGJMGFMHKAD-PGECJRHESA-N
MW416.86 g/mol
LogP0.88
Rot. Bonds7

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

[(2R,3S)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-2-(chloromethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 169068244) has the molecular formula C17H25ClN4O6 and a molecular weight of 416.86 g/mol. Its IUPAC name is [(2R,3S)-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)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-2-(chloromethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
PubChem CID169068244
Molecular FormulaC17H25ClN4O6
Molecular Weight416.86 g/mol
Exact Mass416.15
IUPAC Name[(2R,3S)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-2-(chloromethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@@]1(CCl)OC(n2ncc(N)nc2=O)C[C@@H]1OC(=O)C(C)C
InChIInChI=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
InChIKeyIKDBGJMGFMHKAD-PGECJRHESA-N
XLogP0.88
TPSA135.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-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)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-2-(chloromethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (CID 169068244) is [(2R,3S)-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)-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)-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)OC(n2ncc(N)nc2=O)C[C@@H]1OC(=O)C(C)C.
What is the InChIKey of [(2R,3S)-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-PGECJRHESA-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)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-2-(chloromethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
[(2R,3S)-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)-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 169068244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).