[(2R,3S,4R,5R,6R)-5-azido-3-hydroxy-6-phenylsulfanyl-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate

C31H41N3O14S — CID 10985395

IUPAC[(2R,3S,4R,5R,6R)-5-azido-3-hydroxy-6-phenylsulfanyl-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)C(C)(C)C)O[C@H](Sc3ccccc3)[C@@H]2N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C31H41N3O14S/c1-15(35)41-14-21-24(43-16(2)36)26(44-17(3)37)27(45-18(4)38)28(46-21)48-25-22(33-34-32)29(49-19-11-9-8-10-12-19)47-20(23(25)39)13-42-30(40)31(5,6)7/h8-12,20-29,39H,13-14H2,1-7H3/t20-,21-,22-,23-,24+,25-,26+,27-,28+,29-/m1/s1
InChIKeyMLUPJQKINJTKKO-DYXQMVLRSA-N
MW711.74 g/mol
LogP2.60
Rot. Bonds12

About [(2R,3S,4R,5R,6R)-5-azido-3-hydroxy-6-phenylsulfanyl-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,4R,5R,6R)-5-azido-3-hydroxy-6-phenylsulfanyl-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10985395) has the molecular formula C31H41N3O14S and a molecular weight of 711.74 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-azido-3-hydroxy-6-phenylsulfanyl-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-5-azido-3-hydroxy-6-phenylsulfanyl-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID10985395
Molecular FormulaC31H41N3O14S
Molecular Weight711.74 g/mol
Exact Mass711.23
IUPAC Name[(2R,3S,4R,5R,6R)-5-azido-3-hydroxy-6-phenylsulfanyl-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)C(C)(C)C)O[C@H](Sc3ccccc3)[C@@H]2N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C31H41N3O14S/c1-15(35)41-14-21-24(43-16(2)36)26(44-17(3)37)27(45-18(4)38)28(46-21)48-25-22(33-34-32)29(49-19-11-9-8-10-12-19)47-20(23(25)39)13-42-30(40)31(5,6)7/h8-12,20-29,39H,13-14H2,1-7H3/t20-,21-,22-,23-,24+,25-,26+,27-,28+,29-/m1/s1
InChIKeyMLUPJQKINJTKKO-DYXQMVLRSA-N
XLogP2.60
TPSA228.18 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.74
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

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 [(2R,3S,4R,5R,6R)-5-azido-3-hydroxy-6-phenylsulfanyl-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

(2S,5R)-2-[(3S,6R)-6-azido-2-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 138966127
Actinium;6-(4-amino-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-yl)oxy-5-azido-2-(hydroxymethyl)oxane-3,4-diol
CID 20677818
Actinium;2-[5-azido-6-(benzenesulfinyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 20677822
pivaloyl(-2)4,6-deoxy-Hex3Me(?1-4)6-deoxy-Hex3Me-SPh
CID 71228409
(3-Acetyloxy-5-azido-4-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate
CID 85180563
[(2S,3S,5R)-4-azido-5-hydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 90126012
Phenyl 2-o-acetyl-3-azido-3-deoxy-1-thio-beta-d-galactopyranoside
CID 91614006
[(3S)-5-azido-3,4-dihydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 117804374
methyl (3S)-2-[(1R,2S)-1-[(3S,4R,6S)-4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-phenylsulfanyloxan-3-yl]oxy-2,3-dibutoxypropoxy]-3-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-4,5-dibutoxyoxan-2-yl]oxybutanoate
CID 117836165
methyl (3S,6R)-3-[(2R,4R,5S)-6-(acetyloxymethyl)-3-azido-4,5-dibutoxyoxan-2-yl]oxy-6-[(3S,5S)-2-(acetyloxymethyl)-5-azido-4-hydroxy-6-phenylsulfanyloxan-3-yl]oxy-4,5-dibutoxyoxane-2-carboxylate
CID 117836397
methyl (3S,5S,6R)-3-[(2R,4R,5S)-6-(acetyloxymethyl)-3-azido-4,5-dibutoxyoxan-2-yl]oxy-6-[(3S,5S)-2-(acetyloxymethyl)-5-azido-4-hydroxy-6-phenylsulfanyloxan-3-yl]oxy-4,5-dibutoxyoxane-2-carboxylate
CID 117836477
[(3S,6R)-6-[(3R,5S,6S)-6-[(3S,5S)-2-(acetyloxymethyl)-5-amino-4-hydroxy-6-phenylsulfanyloxan-3-yl]oxy-4,5-dibutoxy-2-methyloxan-3-yl]oxy-5-azido-3,4-dibutoxyoxan-2-yl]methyl acetate
CID 117836481

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-azido-3-hydroxy-6-phenylsulfanyl-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,4R,5R,6R)-5-azido-3-hydroxy-6-phenylsulfanyl-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate (CID 10985395) is [(2R,3S,4R,5R,6R)-5-azido-3-hydroxy-6-phenylsulfanyl-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-azido-3-hydroxy-6-phenylsulfanyl-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-5-azido-3-hydroxy-6-phenylsulfanyl-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)C(C)(C)C)O[C@H](Sc3ccccc3)[C@@H]2N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-5-azido-3-hydroxy-6-phenylsulfanyl-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is MLUPJQKINJTKKO-DYXQMVLRSA-N. The full InChI is InChI=1S/C31H41N3O14S/c1-15(35)41-14-21-24(43-16(2)36)26(44-17(3)37)27(45-18(4)38)28(46-21)48-25-22(33-34-32)29(49-19-11-9-8-10-12-19)47-20(23(25)39)13-42-30(40)31(5,6)7/h8-12,20-29,39H,13-14H2,1-7H3/t20-,21-,22-,23-,24+,25-,26+,27-,28+,29-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-5-azido-3-hydroxy-6-phenylsulfanyl-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3S,4R,5R,6R)-5-azido-3-hydroxy-6-phenylsulfanyl-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 711.74 g/mol, XLogP of 2.60, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-5-azido-3-hydroxy-6-phenylsulfanyl-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10985395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).