methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate

C19H26N4O8S — CID 164575031

IUPACmethyl (2R,4S,5R,6R)-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@]1(Sc2ccc(C)cc2)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CN=[N+]=[N-])O1
InChIInChI=1S/C19H26N4O8S/c1-10-3-5-11(6-4-10)32-19(18(29)30-2)7-12(25)15(22-14(27)9-24)17(31-19)16(28)13(26)8-21-23-20/h3-6,12-13,15-17,24-26,28H,7-9H2,1-2H3,(H,22,27)/t12-,13+,15+,16+,17+,19+/m0/s1
InChIKeyRZIYEIDCWQXPNZ-YZKZVDITSA-N
MW470.50 g/mol
LogP-0.38
Rot. Bonds9

About methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate

methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate (PubChem CID 164575031) has the molecular formula C19H26N4O8S and a molecular weight of 470.50 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R,6R)-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate
PubChem CID164575031
Molecular FormulaC19H26N4O8S
Molecular Weight470.50 g/mol
Exact Mass470.15
IUPAC Namemethyl (2R,4S,5R,6R)-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@]1(Sc2ccc(C)cc2)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CN=[N+]=[N-])O1
InChIInChI=1S/C19H26N4O8S/c1-10-3-5-11(6-4-10)32-19(18(29)30-2)7-12(25)15(22-14(27)9-24)17(31-19)16(28)13(26)8-21-23-20/h3-6,12-13,15-17,24-26,28H,7-9H2,1-2H3,(H,22,27)/t12-,13+,15+,16+,17+,19+/m0/s1
InChIKeyRZIYEIDCWQXPNZ-YZKZVDITSA-N
XLogP-0.38
TPSA194.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 5-0.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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 (2R,4S,5R,6R)-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate with MolForge

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Related Compounds

methyl 6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate
CID 176889551
methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate
CID 164574955
methyl (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate
CID 15451271
methyl (2R,4S,5R,6R)-5-amino-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyloxane-2-carboxylate
CID 164575030
methyl (2S,4S,5R,6R)-6-[(1R,2R)-3-benzylsulfonyloxy-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate
CID 176908993
methyl 5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate
CID 176889591
methyl 6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate
CID 176889602
methyl 6-[(1S,2S)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate
CID 176889528
methyl (2S,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 164574926
methyl (2R,4R,5R)-6-(3-azido-1,2-dihydroxypropyl)-2,4-dihydroxy-5-methyloxane-2-carboxylate
CID 157128293
azanium (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 10811947
methyl (2S,4S,5R,6R)-4-acetyloxy-5-azido-2-(4-methylphenyl)sulfanyl-6-[(1S,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate
CID 101122344

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate (CID 164575031) is methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate is COC(=O)[C@]1(Sc2ccc(C)cc2)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CN=[N+]=[N-])O1.
What is the InChIKey of methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate?
The InChIKey is RZIYEIDCWQXPNZ-YZKZVDITSA-N. The full InChI is InChI=1S/C19H26N4O8S/c1-10-3-5-11(6-4-10)32-19(18(29)30-2)7-12(25)15(22-14(27)9-24)17(31-19)16(28)13(26)8-21-23-20/h3-6,12-13,15-17,24-26,28H,7-9H2,1-2H3,(H,22,27)/t12-,13+,15+,16+,17+,19+/m0/s1.
What are the key properties of methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate?
methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate has a molecular weight of 470.50 g/mol, XLogP of -0.38, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate is sourced from PubChem (CID 164575031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).