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

C12H20N4O8 — CID 134973404

IUPACmethyl (2S,4R,5R)-5-acetamido-4-azido-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@]1(O)C[C@@H](N=[N+]=[N-])[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C12H20N4O8/c1-5(18)14-8-6(15-16-13)3-12(22,11(21)23-2)24-10(8)9(20)7(19)4-17/h6-10,17,19-20,22H,3-4H2,1-2H3,(H,14,18)/t6-,7-,8-,9-,10?,12+/m1/s1
InChIKeyUIDSTXSOTPEZCN-QRABGUOBSA-N
MW348.31 g/mol
LogP-2.47
Rot. Bonds6

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

methyl (2S,4R,5R)-5-acetamido-4-azido-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (PubChem CID 134973404) has the molecular formula C12H20N4O8 and a molecular weight of 348.31 g/mol. Its IUPAC name is methyl (2S,4R,5R)-5-acetamido-4-azido-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R,5R)-5-acetamido-4-azido-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
PubChem CID134973404
Molecular FormulaC12H20N4O8
Molecular Weight348.31 g/mol
Exact Mass348.13
IUPAC Namemethyl (2S,4R,5R)-5-acetamido-4-azido-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@]1(O)C[C@@H](N=[N+]=[N-])[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C12H20N4O8/c1-5(18)14-8-6(15-16-13)3-12(22,11(21)23-2)24-10(8)9(20)7(19)4-17/h6-10,17,19-20,22H,3-4H2,1-2H3,(H,14,18)/t6-,7-,8-,9-,10?,12+/m1/s1
InChIKeyUIDSTXSOTPEZCN-QRABGUOBSA-N
XLogP-2.47
TPSA194.31 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 5-2.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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 (2S,4R,5R)-5-acetamido-4-azido-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,4S,5S)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 123135732
methyl (2S,4R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 71216033
methyl (4S,5R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 138059387
methyl (2S,5R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 6409681
methyl (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 13151896
acetyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 139533948
fluoro (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 174745852
ethyl 5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 75986680
methyl (2S,4S,5R,6R)-5-acetamido-2-hydroxy-4-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 25209240
tert-butyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 175567331
butan-2-yl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 175567288
(2R,3S,5R)-5-acetamido-4-azido-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 90360377

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R,5R)-5-acetamido-4-azido-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2S,4R,5R)-5-acetamido-4-azido-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (CID 134973404) is methyl (2S,4R,5R)-5-acetamido-4-azido-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4R,5R)-5-acetamido-4-azido-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,4R,5R)-5-acetamido-4-azido-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is COC(=O)[C@]1(O)C[C@@H](N=[N+]=[N-])[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O1.
What is the InChIKey of methyl (2S,4R,5R)-5-acetamido-4-azido-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The InChIKey is UIDSTXSOTPEZCN-QRABGUOBSA-N. The full InChI is InChI=1S/C12H20N4O8/c1-5(18)14-8-6(15-16-13)3-12(22,11(21)23-2)24-10(8)9(20)7(19)4-17/h6-10,17,19-20,22H,3-4H2,1-2H3,(H,14,18)/t6-,7-,8-,9-,10?,12+/m1/s1.
What are the key properties of methyl (2S,4R,5R)-5-acetamido-4-azido-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
methyl (2S,4R,5R)-5-acetamido-4-azido-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate has a molecular weight of 348.31 g/mol, XLogP of -2.47, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R,5R)-5-acetamido-4-azido-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 134973404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).