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

C18H24N4O7S — CID 15451271

IUPACmethyl (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@]1(Sc2ccccc2)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CN=[N+]=[N-])O1
InChIInChI=1S/C18H24N4O7S/c1-10(23)21-14-12(24)8-18(17(27)28-2,30-11-6-4-3-5-7-11)29-16(14)15(26)13(25)9-20-22-19/h3-7,12-16,24-26H,8-9H2,1-2H3,(H,21,23)/t12-,13+,14+,15+,16+,18+/m0/s1
InChIKeyDLYHHZCDRLMSQF-DGYIVEFISA-N
MW440.48 g/mol
LogP0.33
Rot. Bonds8

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

methyl (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate (PubChem CID 15451271) has the molecular formula C18H24N4O7S and a molecular weight of 440.48 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate
PubChem CID15451271
Molecular FormulaC18H24N4O7S
Molecular Weight440.48 g/mol
Exact Mass440.14
IUPAC Namemethyl (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@]1(Sc2ccccc2)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CN=[N+]=[N-])O1
InChIInChI=1S/C18H24N4O7S/c1-10(23)21-14-12(24)8-18(17(27)28-2,30-11-6-4-3-5-7-11)29-16(14)15(26)13(25)9-20-22-19/h3-7,12-16,24-26H,8-9H2,1-2H3,(H,21,23)/t12-,13+,14+,15+,16+,18+/m0/s1
InChIKeyDLYHHZCDRLMSQF-DGYIVEFISA-N
XLogP0.33
TPSA174.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 50.33
H-Bond Donors ≤ 54
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate (CID 15451271) is methyl (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate is COC(=O)[C@]1(Sc2ccccc2)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CN=[N+]=[N-])O1.
What is the InChIKey of methyl (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate?
The InChIKey is DLYHHZCDRLMSQF-DGYIVEFISA-N. The full InChI is InChI=1S/C18H24N4O7S/c1-10(23)21-14-12(24)8-18(17(27)28-2,30-11-6-4-3-5-7-11)29-16(14)15(26)13(25)9-20-22-19/h3-7,12-16,24-26H,8-9H2,1-2H3,(H,21,23)/t12-,13+,14+,15+,16+,18+/m0/s1.
What are the key properties of methyl (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate?
methyl (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate has a molecular weight of 440.48 g/mol, XLogP of 0.33, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 15451271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).