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

C17H24N4O6S — CID 164575030

IUPACmethyl (2R,4S,5R,6R)-5-amino-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@]1(Sc2ccc(C)cc2)C[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CN=[N+]=[N-])O1
InChIInChI=1S/C17H24N4O6S/c1-9-3-5-10(6-4-9)28-17(16(25)26-2)7-11(22)13(18)15(27-17)14(24)12(23)8-20-21-19/h3-6,11-15,22-24H,7-8,18H2,1-2H3/t11-,12+,13+,14+,15+,17+/m0/s1
InChIKeyPESQOXBHTQXNSZ-WTUOYXTGSA-N
MW412.47 g/mol
LogP0.47
Rot. Bonds7

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

methyl (2R,4S,5R,6R)-5-amino-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyloxane-2-carboxylate (PubChem CID 164575030) has the molecular formula C17H24N4O6S and a molecular weight of 412.47 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-5-amino-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R,6R)-5-amino-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyloxane-2-carboxylate
PubChem CID164575030
Molecular FormulaC17H24N4O6S
Molecular Weight412.47 g/mol
Exact Mass412.14
IUPAC Namemethyl (2R,4S,5R,6R)-5-amino-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@]1(Sc2ccc(C)cc2)C[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CN=[N+]=[N-])O1
InChIInChI=1S/C17H24N4O6S/c1-9-3-5-10(6-4-9)28-17(16(25)26-2)7-11(22)13(18)15(27-17)14(24)12(23)8-20-21-19/h3-6,11-15,22-24H,7-8,18H2,1-2H3/t11-,12+,13+,14+,15+,17+/m0/s1
InChIKeyPESQOXBHTQXNSZ-WTUOYXTGSA-N
XLogP0.47
TPSA171.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 50.47
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'}

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

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Related Compounds

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
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)-5-acetamido-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate
CID 15451271
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,4R,5R)-6-(3-azido-1,2-dihydroxypropyl)-2,4-dihydroxy-5-methyloxane-2-carboxylate
CID 157128293
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
methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-[(2R,3S)-2,3-diacetyloxy-3-[(2R,3R,4S,6S)-4-acetyloxy-3-azido-6-methoxycarbonyl-6-(4-methylphenyl)sulfanyloxan-2-yl]propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 101122347
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 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 5-amino-6-(1,2-dihydroxybutyl)-4-hydroxy-2-methoxyoxane-2-carboxylate
CID 20695384
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate
CID 100988212

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6R)-5-amino-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyloxane-2-carboxylate?
The IUPAC name of 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) is methyl (2R,4S,5R,6R)-5-amino-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R,6R)-5-amino-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R,6R)-5-amino-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyloxane-2-carboxylate is COC(=O)[C@]1(Sc2ccc(C)cc2)C[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CN=[N+]=[N-])O1.
What is the InChIKey of methyl (2R,4S,5R,6R)-5-amino-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyloxane-2-carboxylate?
The InChIKey is PESQOXBHTQXNSZ-WTUOYXTGSA-N. The full InChI is InChI=1S/C17H24N4O6S/c1-9-3-5-10(6-4-9)28-17(16(25)26-2)7-11(22)13(18)15(27-17)14(24)12(23)8-20-21-19/h3-6,11-15,22-24H,7-8,18H2,1-2H3/t11-,12+,13+,14+,15+,17+/m0/s1.
What are the key properties of methyl (2R,4S,5R,6R)-5-amino-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyloxane-2-carboxylate?
methyl (2R,4S,5R,6R)-5-amino-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyloxane-2-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 0.47, 7 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-amino-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyloxane-2-carboxylate is sourced from PubChem (CID 164575030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).