methyl 5-amino-1-[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate

C15H20N4O9 — CID 134940230

IUPACmethyl 5-amino-1-[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(N)n([C@@H]2O[C@H](COC(C)=O)C(OC(C)=O)C2OC(C)=O)n1
InChIInChI=1S/C15H20N4O9/c1-6(20)25-5-9-10(26-7(2)21)11(27-8(3)22)13(28-9)19-15(16)17-12(18-19)14(23)24-4/h9-11,13H,5H2,1-4H3,(H2,16,17,18)/t9-,10?,11?,13-/m1/s1
InChIKeyJXBFIFITBNKFFT-ZUYNKMSQSA-N
MW400.34 g/mol
LogP-1.03
Rot. Bonds6

About methyl 5-amino-1-[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate

methyl 5-amino-1-[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate (PubChem CID 134940230) has the molecular formula C15H20N4O9 and a molecular weight of 400.34 g/mol. Its IUPAC name is methyl 5-amino-1-[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
PubChem CID134940230
Molecular FormulaC15H20N4O9
Molecular Weight400.34 g/mol
Exact Mass400.12
IUPAC Namemethyl 5-amino-1-[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(N)n([C@@H]2O[C@H](COC(C)=O)C(OC(C)=O)C2OC(C)=O)n1
InChIInChI=1S/C15H20N4O9/c1-6(20)25-5-9-10(26-7(2)21)11(27-8(3)22)13(28-9)19-15(16)17-12(18-19)14(23)24-4/h9-11,13H,5H2,1-4H3,(H2,16,17,18)/t9-,10?,11?,13-/m1/s1
InChIKeyJXBFIFITBNKFFT-ZUYNKMSQSA-N
XLogP-1.03
TPSA171.16 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.34
LogP ≤ 5-1.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-(4-fluoroanilino)-1,2,4-triazole-3-carboxylate
CID 102360685
methyl 5-[2-(4-chlorophenyl)ethynyl]-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
CID 25222992
methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-[(2-phenylacetyl)amino]-1,2,4-triazole-3-carboxylate
CID 16664073
methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-[2-(4-fluorophenyl)ethynyl]-1,2,4-triazole-3-carboxylate
CID 25224090
methyl 5-(5-chloropent-1-ynyl)-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
CID 25224199
methyl 2-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
CID 91239325
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
CID 92528664
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate
CID 88846430
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-iodopyrazol-1-yl)oxolan-2-yl]methyl acetate
CID 14604646
methyl 1-[(2R,3S,5R)-3,4-diacetyloxy-5-ethyloxolan-2-yl]-5-[2-(4-methylphenyl)ethynyl]-1,2,4-triazole-3-carboxylate
CID 58292369
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,4S,5R)-3,4-diacetyloxy-5-[2-oxo-4-(propan-2-ylsulfanylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate
CID 122521990

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 5-amino-1-[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate (CID 134940230) is methyl 5-amino-1-[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 5-amino-1-[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 5-amino-1-[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate is COC(=O)c1nc(N)n([C@@H]2O[C@H](COC(C)=O)C(OC(C)=O)C2OC(C)=O)n1.
What is the InChIKey of methyl 5-amino-1-[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate?
The InChIKey is JXBFIFITBNKFFT-ZUYNKMSQSA-N. The full InChI is InChI=1S/C15H20N4O9/c1-6(20)25-5-9-10(26-7(2)21)11(27-8(3)22)13(28-9)19-15(16)17-12(18-19)14(23)24-4/h9-11,13H,5H2,1-4H3,(H2,16,17,18)/t9-,10?,11?,13-/m1/s1.
What are the key properties of methyl 5-amino-1-[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate?
methyl 5-amino-1-[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate has a molecular weight of 400.34 g/mol, XLogP of -1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 134940230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).