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

C14H17N3O8S — CID 3006617

IUPAC[(2R,5R)-3,4-diacetyloxy-5-(3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2ncc(=S)[nH]c2=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H17N3O8S/c1-6(18)22-5-9-11(23-7(2)19)12(24-8(3)20)13(25-9)17-14(21)16-10(26)4-15-17/h4,9,11-13H,5H2,1-3H3,(H,16,21,26)/t9-,11?,12?,13-/m1/s1
InChIKeyPZKMCJFYHILVJG-SARFZWSYSA-N
MW387.37 g/mol
LogP-0.38
Rot. Bonds5

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

[(2R,5R)-3,4-diacetyloxy-5-(3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate (PubChem CID 3006617) has the molecular formula C14H17N3O8S and a molecular weight of 387.37 g/mol. Its IUPAC name is [(2R,5R)-3,4-diacetyloxy-5-(3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,5R)-3,4-diacetyloxy-5-(3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate
PubChem CID3006617
Molecular FormulaC14H17N3O8S
Molecular Weight387.37 g/mol
Exact Mass387.07
IUPAC Name[(2R,5R)-3,4-diacetyloxy-5-(3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2ncc(=S)[nH]c2=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H17N3O8S/c1-6(18)22-5-9-11(23-7(2)19)12(24-8(3)20)13(25-9)17-14(21)16-10(26)4-15-17/h4,9,11-13H,5H2,1-3H3,(H,16,21,26)/t9-,11?,12?,13-/m1/s1
InChIKeyPZKMCJFYHILVJG-SARFZWSYSA-N
XLogP-0.38
TPSA138.81 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.37
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-3,4-diacetyloxy-5-(3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,5R)-3,4-diacetyloxy-5-(3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate (CID 3006617) is [(2R,5R)-3,4-diacetyloxy-5-(3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,5R)-3,4-diacetyloxy-5-(3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,5R)-3,4-diacetyloxy-5-(3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2ncc(=S)[nH]c2=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(2R,5R)-3,4-diacetyloxy-5-(3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate?
The InChIKey is PZKMCJFYHILVJG-SARFZWSYSA-N. The full InChI is InChI=1S/C14H17N3O8S/c1-6(18)22-5-9-11(23-7(2)19)12(24-8(3)20)13(25-9)17-14(21)16-10(26)4-15-17/h4,9,11-13H,5H2,1-3H3,(H,16,21,26)/t9-,11?,12?,13-/m1/s1.
What are the key properties of [(2R,5R)-3,4-diacetyloxy-5-(3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate?
[(2R,5R)-3,4-diacetyloxy-5-(3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate has a molecular weight of 387.37 g/mol, XLogP of -0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-3,4-diacetyloxy-5-(3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 3006617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).