[(2R,3R,4S,5R)-3-acetyloxy-4-chloro-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate

C13H16ClN3O7 — CID 54310160

IUPAC[(2R,3R,4S,5R)-3-acetyloxy-4-chloro-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2nc(C)c(=O)[nH]c2=O)[C@@H](Cl)[C@@H]1OC(C)=O
InChIInChI=1S/C13H16ClN3O7/c1-5-11(20)15-13(21)17(16-5)12-9(14)10(23-7(3)19)8(24-12)4-22-6(2)18/h8-10,12H,4H2,1-3H3,(H,15,20,21)/t8-,9+,10-,12-/m1/s1
InChIKeySKHXTDVSSSUHJG-DTHBNOIPSA-N
MW361.74 g/mol
LogP-0.76
Rot. Bonds4

About [(2R,3R,4S,5R)-3-acetyloxy-4-chloro-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate

[(2R,3R,4S,5R)-3-acetyloxy-4-chloro-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate (PubChem CID 54310160) has the molecular formula C13H16ClN3O7 and a molecular weight of 361.74 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3-acetyloxy-4-chloro-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3-acetyloxy-4-chloro-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate
PubChem CID54310160
Molecular FormulaC13H16ClN3O7
Molecular Weight361.74 g/mol
Exact Mass361.07
IUPAC Name[(2R,3R,4S,5R)-3-acetyloxy-4-chloro-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2nc(C)c(=O)[nH]c2=O)[C@@H](Cl)[C@@H]1OC(C)=O
InChIInChI=1S/C13H16ClN3O7/c1-5-11(20)15-13(21)17(16-5)12-9(14)10(23-7(3)19)8(24-12)4-22-6(2)18/h8-10,12H,4H2,1-3H3,(H,15,20,21)/t8-,9+,10-,12-/m1/s1
InChIKeySKHXTDVSSSUHJG-DTHBNOIPSA-N
XLogP-0.76
TPSA129.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.74
LogP ≤ 5-0.76
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,3R,4S,5R)-3-acetyloxy-4-chloro-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-3-acetyloxy-4-chloro-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate (CID 54310160) is [(2R,3R,4S,5R)-3-acetyloxy-4-chloro-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-3-acetyloxy-4-chloro-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-3-acetyloxy-4-chloro-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2nc(C)c(=O)[nH]c2=O)[C@@H](Cl)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R)-3-acetyloxy-4-chloro-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate?
The InChIKey is SKHXTDVSSSUHJG-DTHBNOIPSA-N. The full InChI is InChI=1S/C13H16ClN3O7/c1-5-11(20)15-13(21)17(16-5)12-9(14)10(23-7(3)19)8(24-12)4-22-6(2)18/h8-10,12H,4H2,1-3H3,(H,15,20,21)/t8-,9+,10-,12-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3-acetyloxy-4-chloro-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-3-acetyloxy-4-chloro-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate has a molecular weight of 361.74 g/mol, XLogP of -0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3-acetyloxy-4-chloro-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 54310160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).