methyl (2R,3R,4S)-3-amino-4-azido-2-[(1S)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

C16H22N4O9 — CID 118933949

IUPACmethyl (2R,3R,4S)-3-amino-4-azido-2-[(1S)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](N=[N+]=[N-])[C@@H](N)[C@H]([C@H](OC(C)=O)C(COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C16H22N4O9/c1-7(21)26-6-12(27-8(2)22)14(28-9(3)23)15-13(17)10(19-20-18)5-11(29-15)16(24)25-4/h5,10,12-15H,6,17H2,1-4H3/t10-,12?,13+,14+,15+/m0/s1
InChIKeyVSZSAUWTOAXVML-MHVKIQEISA-N
MW414.37 g/mol
LogP-0.13
Rot. Bonds8

About methyl (2R,3R,4S)-3-amino-4-azido-2-[(1S)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R,3R,4S)-3-amino-4-azido-2-[(1S)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 118933949) has the molecular formula C16H22N4O9 and a molecular weight of 414.37 g/mol. Its IUPAC name is methyl (2R,3R,4S)-3-amino-4-azido-2-[(1S)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4S)-3-amino-4-azido-2-[(1S)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID118933949
Molecular FormulaC16H22N4O9
Molecular Weight414.37 g/mol
Exact Mass414.14
IUPAC Namemethyl (2R,3R,4S)-3-amino-4-azido-2-[(1S)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](N=[N+]=[N-])[C@@H](N)[C@H]([C@H](OC(C)=O)C(COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C16H22N4O9/c1-7(21)26-6-12(27-8(2)22)14(28-9(3)23)15-13(17)10(19-20-18)5-11(29-15)16(24)25-4/h5,10,12-15H,6,17H2,1-4H3/t10-,12?,13+,14+,15+/m0/s1
InChIKeyVSZSAUWTOAXVML-MHVKIQEISA-N
XLogP-0.13
TPSA189.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.37
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S)-3-amino-4-azido-2-[(1S)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2R,3R,4S)-3-amino-4-azido-2-[(1S)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 118933949) is methyl (2R,3R,4S)-3-amino-4-azido-2-[(1S)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2R,3R,4S)-3-amino-4-azido-2-[(1S)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2R,3R,4S)-3-amino-4-azido-2-[(1S)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is COC(=O)C1=C[C@H](N=[N+]=[N-])[C@@H](N)[C@H]([C@H](OC(C)=O)C(COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (2R,3R,4S)-3-amino-4-azido-2-[(1S)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is VSZSAUWTOAXVML-MHVKIQEISA-N. The full InChI is InChI=1S/C16H22N4O9/c1-7(21)26-6-12(27-8(2)22)14(28-9(3)23)15-13(17)10(19-20-18)5-11(29-15)16(24)25-4/h5,10,12-15H,6,17H2,1-4H3/t10-,12?,13+,14+,15+/m0/s1.
What are the key properties of methyl (2R,3R,4S)-3-amino-4-azido-2-[(1S)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (2R,3R,4S)-3-amino-4-azido-2-[(1S)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 414.37 g/mol, XLogP of -0.13, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S)-3-amino-4-azido-2-[(1S)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 118933949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).