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

C18H24N4O10 — CID 71753013

IUPACmethyl (2R,3R,4R)-3-acetamido-4-azido-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@@H](N=[N+]=[N-])[C@@H](NC(C)=O)[C@H]([C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C18H24N4O10/c1-8(23)20-15-12(21-22-19)6-13(18(27)28-5)32-17(15)16(31-11(4)26)14(30-10(3)25)7-29-9(2)24/h6,12,14-17H,7H2,1-5H3,(H,20,23)/t12-,14-,15-,16+,17-/m1/s1
InChIKeyANKWFOHGBMGGAL-FYNNLBNCSA-N
MW456.41 g/mol
LogP0.05
Rot. Bonds9

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

methyl (2R,3R,4R)-3-acetamido-4-azido-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 71753013) has the molecular formula C18H24N4O10 and a molecular weight of 456.41 g/mol. Its IUPAC name is methyl (2R,3R,4R)-3-acetamido-4-azido-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4R)-3-acetamido-4-azido-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID71753013
Molecular FormulaC18H24N4O10
Molecular Weight456.41 g/mol
Exact Mass456.15
IUPAC Namemethyl (2R,3R,4R)-3-acetamido-4-azido-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@@H](N=[N+]=[N-])[C@@H](NC(C)=O)[C@H]([C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C18H24N4O10/c1-8(23)20-15-12(21-22-19)6-13(18(27)28-5)32-17(15)16(31-11(4)26)14(30-10(3)25)7-29-9(2)24/h6,12,14-17H,7H2,1-5H3,(H,20,23)/t12-,14-,15-,16+,17-/m1/s1
InChIKeyANKWFOHGBMGGAL-FYNNLBNCSA-N
XLogP0.05
TPSA192.29 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.41
LogP ≤ 50.05
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'}

Analyze methyl (2R,3R,4R)-3-acetamido-4-azido-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4R)-3-acetamido-4-azido-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2R,3R,4R)-3-acetamido-4-azido-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 71753013) is methyl (2R,3R,4R)-3-acetamido-4-azido-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2R,3R,4R)-3-acetamido-4-azido-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2R,3R,4R)-3-acetamido-4-azido-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is COC(=O)C1=C[C@@H](N=[N+]=[N-])[C@@H](NC(C)=O)[C@H]([C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (2R,3R,4R)-3-acetamido-4-azido-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is ANKWFOHGBMGGAL-FYNNLBNCSA-N. The full InChI is InChI=1S/C18H24N4O10/c1-8(23)20-15-12(21-22-19)6-13(18(27)28-5)32-17(15)16(31-11(4)26)14(30-10(3)25)7-29-9(2)24/h6,12,14-17H,7H2,1-5H3,(H,20,23)/t12-,14-,15-,16+,17-/m1/s1.
What are the key properties of methyl (2R,3R,4R)-3-acetamido-4-azido-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (2R,3R,4R)-3-acetamido-4-azido-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 456.41 g/mol, XLogP of 0.05, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4R)-3-acetamido-4-azido-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 71753013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).