methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-azido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C20H28N4O12 — CID 15336064

IUPACmethyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-azido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(N=[N+]=[N-])C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C20H28N4O12/c1-9(25)22-16-14(33-11(3)27)7-20(23-24-21,19(30)31-6)36-18(16)17(35-13(5)29)15(34-12(4)28)8-32-10(2)26/h14-18H,7-8H2,1-6H3,(H,22,25)/t14-,15+,16+,17+,18+,20+/m0/s1
InChIKeyBRHZAODWUIQXIE-UMCYSPNLSA-N
MW516.46 g/mol
LogP-0.18
Rot. Bonds10

About methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-azido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-azido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 15336064) has the molecular formula C20H28N4O12 and a molecular weight of 516.46 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-azido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-azido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID15336064
Molecular FormulaC20H28N4O12
Molecular Weight516.46 g/mol
Exact Mass516.17
IUPAC Namemethyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-azido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(N=[N+]=[N-])C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C20H28N4O12/c1-9(25)22-16-14(33-11(3)27)7-20(23-24-21,19(30)31-6)36-18(16)17(35-13(5)29)15(34-12(4)28)8-32-10(2)26/h14-18H,7-8H2,1-6H3,(H,22,25)/t14-,15+,16+,17+,18+,20+/m0/s1
InChIKeyBRHZAODWUIQXIE-UMCYSPNLSA-N
XLogP-0.18
TPSA218.59 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.46
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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,4S,5R,6R)-5-acetamido-4-acetyloxy-2-azido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-azido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-azido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 15336064) is methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-azido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-azido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-azido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@@]1(N=[N+]=[N-])C[C@H](OC(C)=O)[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,4S,5R,6R)-5-acetamido-4-acetyloxy-2-azido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is BRHZAODWUIQXIE-UMCYSPNLSA-N. The full InChI is InChI=1S/C20H28N4O12/c1-9(25)22-16-14(33-11(3)27)7-20(23-24-21,19(30)31-6)36-18(16)17(35-13(5)29)15(34-12(4)28)8-32-10(2)26/h14-18H,7-8H2,1-6H3,(H,22,25)/t14-,15+,16+,17+,18+,20+/m0/s1.
What are the key properties of methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-azido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-azido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 516.46 g/mol, XLogP of -0.18, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-azido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 15336064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).