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

C17H24ClN3O7 — CID 169068256

IUPAC[(2R,3S,5R)-2-(chloromethyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@@]1(CCl)O[C@@H](n2ncc(=O)[nH]c2=O)C[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C17H24ClN3O7/c1-9(2)14(23)26-8-17(7-18)11(27-15(24)10(3)4)5-13(28-17)21-16(25)20-12(22)6-19-21/h6,9-11,13H,5,7-8H2,1-4H3,(H,20,22,25)/t11-,13+,17+/m0/s1
InChIKeyMANXZYGZPKQASM-XTQGRXLLSA-N
MW417.85 g/mol
LogP0.60
Rot. Bonds7

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

[(2R,3S,5R)-2-(chloromethyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 169068256) has the molecular formula C17H24ClN3O7 and a molecular weight of 417.85 g/mol. Its IUPAC name is [(2R,3S,5R)-2-(chloromethyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-2-(chloromethyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
PubChem CID169068256
Molecular FormulaC17H24ClN3O7
Molecular Weight417.85 g/mol
Exact Mass417.13
IUPAC Name[(2R,3S,5R)-2-(chloromethyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@@]1(CCl)O[C@@H](n2ncc(=O)[nH]c2=O)C[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C17H24ClN3O7/c1-9(2)14(23)26-8-17(7-18)11(27-15(24)10(3)4)5-13(28-17)21-16(25)20-12(22)6-19-21/h6,9-11,13H,5,7-8H2,1-4H3,(H,20,22,25)/t11-,13+,17+/m0/s1
InChIKeyMANXZYGZPKQASM-XTQGRXLLSA-N
XLogP0.60
TPSA129.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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,5R)-2-(chloromethyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [(2R,3S,5R)-2-(chloromethyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (CID 169068256) is [(2R,3S,5R)-2-(chloromethyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(2R,3S,5R)-2-(chloromethyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(2R,3S,5R)-2-(chloromethyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is CC(C)C(=O)OC[C@@]1(CCl)O[C@@H](n2ncc(=O)[nH]c2=O)C[C@@H]1OC(=O)C(C)C.
What is the InChIKey of [(2R,3S,5R)-2-(chloromethyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
The InChIKey is MANXZYGZPKQASM-XTQGRXLLSA-N. The full InChI is InChI=1S/C17H24ClN3O7/c1-9(2)14(23)26-8-17(7-18)11(27-15(24)10(3)4)5-13(28-17)21-16(25)20-12(22)6-19-21/h6,9-11,13H,5,7-8H2,1-4H3,(H,20,22,25)/t11-,13+,17+/m0/s1.
What are the key properties of [(2R,3S,5R)-2-(chloromethyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
[(2R,3S,5R)-2-(chloromethyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 417.85 g/mol, XLogP of 0.60, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-(chloromethyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 169068256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).