[(3S,4R,6R)-5-azido-3-[(2S,4R,5R)-5-[(2S,4R,5S)-3-azido-5-[(2S,4R,5R)-5-[(2R,4R,5S)-3-azido-5-[(2S,4R,5R)-5,6-dimethyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-methoxy-4-methyloxan-2-yl]methyl hydrogen sulfate

C62H87N9O36S3 — CID 157286397

About [(3S,4R,6R)-5-azido-3-[(2S,4R,5R)-5-[(2S,4R,5S)-3-azido-5-[(2S,4R,5R)-5-[(2R,4R,5S)-3-azido-5-[(2S,4R,5R)-5,6-dimethyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-methoxy-4-methyloxan-2-yl]methyl hydrogen sulfate

[(3S,4R,6R)-5-azido-3-[(2S,4R,5R)-5-[(2S,4R,5S)-3-azido-5-[(2S,4R,5R)-5-[(2R,4R,5S)-3-azido-5-[(2S,4R,5R)-5,6-dimethyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-methoxy-4-methyloxan-2-yl]methyl hydrogen sulfate (PubChem CID 157286397) has the molecular formula C62H87N9O36S3 and a molecular weight of 1630.61 g/mol. Its IUPAC name is [(3S,4R,6R)-5-azido-3-[(2S,4R,5R)-5-[(2S,4R,5S)-3-azido-5-[(2S,4R,5R)-5-[(2R,4R,5S)-3-azido-5-[(2S,4R,5R)-5,6-dimethyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-methoxy-4-methyloxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [(3S,4R,6R)-5-azido-3-[(2S,4R,5R)-5-[(2S,4R,5S)-3-azido-5-[(2S,4R,5R)-5-[(2R,4R,5S)-3-azido-5-[(2S,4R,5R)-5,6-dimethyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-methoxy-4-methyloxan-2-yl]methyl hydrogen sulfate
• PubChem CID: 157286397
• Molecular Formula: C62H87N9O36S3
• Molecular Weight: 1630.61 g/mol
• Exact Mass: 1629.44
• IUPAC Name: [(3S,4R,6R)-5-azido-3-[(2S,4R,5R)-5-[(2S,4R,5S)-3-azido-5-[(2S,4R,5R)-5-[(2R,4R,5S)-3-azido-5-[(2S,4R,5R)-5,6-dimethyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-methoxy-4-methyloxan-2-yl]methyl hydrogen sulfate
• SMILES: CO[C@@H]1OC(COS(=O)(=O)O)[C@@H](O[C@@H]2OC(C)[C@@H](O[C@@H]3OC(COS(=O)(=O)O)[C@@H](O[C@@H]4OC(C)[C@@H](O[C@H]5OC(COS(=O)(=O)O)[C@@H](O[C@@H]6OC(C)[C@@H](C)[C@@H](OCc7ccccc7)C6OOO)C(C)C5N=[N+]=[N-])[C@@H](OCc5ccccc5)C4OOO)[C@H](C)C3N=[N+]=[N-])[C@@H](OCc3ccccc3)C2OOO)[C@H](C)C1N=[N+]=[N-]
• InChI: InChI=1S/C62H87N9O36S3/c1-30-34(5)91-60(54(102-105-72)49(30)85-24-37-18-12-9-13-19-37)97-47-32(3)44(67-70-64)58(95-41(47)28-89-109(78,79)80)100-51-36(7)93-62(56(104-107-74)53(51)87-26-39-22-16-11-17-23-39)99-48-33(4)45(68-71-65)59(96-42(48)29-90-110(81,82)83)101-50-35(6)92-61(55(103-106-73)52(50)86-25-38-20-14-10-15-21-38)98-46-31(2)43(66-69-63)57(84-8)94-40(46)27-88-108(75,76)77/h9-23,30-36,40-62,72-74H,24-29H2,1-8H3,(H,75,76,77)(H,78,79,80)(H,81,82,83)/t30-,31-,32?,33-,34?,35?,36?,40?,41?,42?,43?,44?,45?,46+,47+,48+,49-,50-,51-,52-,53-,54?,55?,56?,57-,58-,59+,60+,61+,62+/m1/s1
• InChIKey: IKMCNCKKIYYJQB-NCWAHKKFSA-N
• XLogP: 6.13
• TPSA: 591.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 36
• Rotatable Bonds: 38
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1630.61
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	36

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6R)-5-azido-3-[(2S,4R,5R)-5-[(2S,4R,5S)-3-azido-5-[(2S,4R,5R)-5-[(2R,4R,5S)-3-azido-5-[(2S,4R,5R)-5,6-dimethyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-methoxy-4-methyloxan-2-yl]methyl hydrogen sulfate?

The IUPAC name of [(3S,4R,6R)-5-azido-3-[(2S,4R,5R)-5-[(2S,4R,5S)-3-azido-5-[(2S,4R,5R)-5-[(2R,4R,5S)-3-azido-5-[(2S,4R,5R)-5,6-dimethyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-methoxy-4-methyloxan-2-yl]methyl hydrogen sulfate (CID 157286397) is [(3S,4R,6R)-5-azido-3-[(2S,4R,5R)-5-[(2S,4R,5S)-3-azido-5-[(2S,4R,5R)-5-[(2R,4R,5S)-3-azido-5-[(2S,4R,5R)-5,6-dimethyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-methoxy-4-methyloxan-2-yl]methyl hydrogen sulfate.

What is the SMILES notation for [(3S,4R,6R)-5-azido-3-[(2S,4R,5R)-5-[(2S,4R,5S)-3-azido-5-[(2S,4R,5R)-5-[(2R,4R,5S)-3-azido-5-[(2S,4R,5R)-5,6-dimethyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-methoxy-4-methyloxan-2-yl]methyl hydrogen sulfate?

The canonical SMILES for [(3S,4R,6R)-5-azido-3-[(2S,4R,5R)-5-[(2S,4R,5S)-3-azido-5-[(2S,4R,5R)-5-[(2R,4R,5S)-3-azido-5-[(2S,4R,5R)-5,6-dimethyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-methoxy-4-methyloxan-2-yl]methyl hydrogen sulfate is CO[C@@H]1OC(COS(=O)(=O)O)[C@@H](O[C@@H]2OC(C)[C@@H](O[C@@H]3OC(COS(=O)(=O)O)[C@@H](O[C@@H]4OC(C)[C@@H](O[C@H]5OC(COS(=O)(=O)O)[C@@H](O[C@@H]6OC(C)[C@@H](C)[C@@H](OCc7ccccc7)C6OOO)C(C)C5N=[N+]=[N-])[C@@H](OCc5ccccc5)C4OOO)[C@H](C)C3N=[N+]=[N-])[C@@H](OCc3ccccc3)C2OOO)[C@H](C)C1N=[N+]=[N-].

What is the InChIKey of [(3S,4R,6R)-5-azido-3-[(2S,4R,5R)-5-[(2S,4R,5S)-3-azido-5-[(2S,4R,5R)-5-[(2R,4R,5S)-3-azido-5-[(2S,4R,5R)-5,6-dimethyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-methoxy-4-methyloxan-2-yl]methyl hydrogen sulfate?

The InChIKey is IKMCNCKKIYYJQB-NCWAHKKFSA-N. The full InChI is InChI=1S/C62H87N9O36S3/c1-30-34(5)91-60(54(102-105-72)49(30)85-24-37-18-12-9-13-19-37)97-47-32(3)44(67-70-64)58(95-41(47)28-89-109(78,79)80)100-51-36(7)93-62(56(104-107-74)53(51)87-26-39-22-16-11-17-23-39)99-48-33(4)45(68-71-65)59(96-42(48)29-90-110(81,82)83)101-50-35(6)92-61(55(103-106-73)52(50)86-25-38-20-14-10-15-21-38)98-46-31(2)43(66-69-63)57(84-8)94-40(46)27-88-108(75,76)77/h9-23,30-36,40-62,72-74H,24-29H2,1-8H3,(H,75,76,77)(H,78,79,80)(H,81,82,83)/t30-,31-,32?,33-,34?,35?,36?,40?,41?,42?,43?,44?,45?,46+,47+,48+,49-,50-,51-,52-,53-,54?,55?,56?,57-,58-,59+,60+,61+,62+/m1/s1.

What are the key properties of [(3S,4R,6R)-5-azido-3-[(2S,4R,5R)-5-[(2S,4R,5S)-3-azido-5-[(2S,4R,5R)-5-[(2R,4R,5S)-3-azido-5-[(2S,4R,5R)-5,6-dimethyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-methoxy-4-methyloxan-2-yl]methyl hydrogen sulfate?

[(3S,4R,6R)-5-azido-3-[(2S,4R,5R)-5-[(2S,4R,5S)-3-azido-5-[(2S,4R,5R)-5-[(2R,4R,5S)-3-azido-5-[(2S,4R,5R)-5,6-dimethyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-methoxy-4-methyloxan-2-yl]methyl hydrogen sulfate has a molecular weight of 1630.61 g/mol, XLogP of 6.13, 38 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,6R)-5-azido-3-[(2S,4R,5R)-5-[(2S,4R,5S)-3-azido-5-[(2S,4R,5R)-5-[(2R,4R,5S)-3-azido-5-[(2S,4R,5R)-5,6-dimethyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-methoxy-4-methyloxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 157286397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).