[(2R,3R,4R,5R)-5-azido-2-(azidomethyl)-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl] 9H-fluoren-9-ylmethyl carbonate

C34H30N6O5S — CID 101423298

IUPAC[(2R,3R,4R,5R)-5-azido-2-(azidomethyl)-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl] 9H-fluoren-9-ylmethyl carbonate
SMILES[N-]=[N+]=NC[C@H]1OC(Sc2ccccc2)[C@H](N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@@H]1OC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C34H30N6O5S/c35-39-37-19-29-31(45-34(41)43-21-28-26-17-9-7-15-24(26)25-16-8-10-18-27(25)28)32(42-20-22-11-3-1-4-12-22)30(38-40-36)33(44-29)46-23-13-5-2-6-14-23/h1-18,28-33H,19-21H2/t29-,30-,31-,32-,33?/m1/s1
InChIKeyHOBMZRQFOLBDAO-SVBJYHHJSA-N
MW634.72 g/mol
LogP8.41
Rot. Bonds11

About [(2R,3R,4R,5R)-5-azido-2-(azidomethyl)-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl] 9H-fluoren-9-ylmethyl carbonate

[(2R,3R,4R,5R)-5-azido-2-(azidomethyl)-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl] 9H-fluoren-9-ylmethyl carbonate (PubChem CID 101423298) has the molecular formula C34H30N6O5S and a molecular weight of 634.72 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-azido-2-(azidomethyl)-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl] 9H-fluoren-9-ylmethyl carbonate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-azido-2-(azidomethyl)-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl] 9H-fluoren-9-ylmethyl carbonate
PubChem CID101423298
Molecular FormulaC34H30N6O5S
Molecular Weight634.72 g/mol
Exact Mass634.20
IUPAC Name[(2R,3R,4R,5R)-5-azido-2-(azidomethyl)-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl] 9H-fluoren-9-ylmethyl carbonate
SMILES[N-]=[N+]=NC[C@H]1OC(Sc2ccccc2)[C@H](N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@@H]1OC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C34H30N6O5S/c35-39-37-19-29-31(45-34(41)43-21-28-26-17-9-7-15-24(26)25-16-8-10-18-27(25)28)32(42-20-22-11-3-1-4-12-22)30(38-40-36)33(44-29)46-23-13-5-2-6-14-23/h1-18,28-33H,19-21H2/t29-,30-,31-,32-,33?/m1/s1
InChIKeyHOBMZRQFOLBDAO-SVBJYHHJSA-N
XLogP8.41
TPSA151.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.72
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

[(2R,3R,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] 2-[9H-fluoren-9-ylmethoxycarbonyl(pentan-3-yl)amino]acetate
CID 102168077
[(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] acetate
CID 101247249
5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 23115739
[(2R,3R,4R,5R)-5-azido-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 53376927
(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 10528627
(2S,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane
CID 168793354
(2R,3S,4R,5R,6S)-5-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-ol
CID 91098001
[(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl methanesulfonate
CID 53466764
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 15923061
(2S,3R,4R,5R,6R)-3-azido-5-phenylmethoxy-2-phenylsulfanyl-6-(trimethylsilyloxymethyl)oxan-4-ol
CID 11236514
[(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 132553905
[(2R,3S,4S,5R,6S)-4-azido-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] benzoate
CID 11662915

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-azido-2-(azidomethyl)-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl] 9H-fluoren-9-ylmethyl carbonate?
The IUPAC name of [(2R,3R,4R,5R)-5-azido-2-(azidomethyl)-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl] 9H-fluoren-9-ylmethyl carbonate (CID 101423298) is [(2R,3R,4R,5R)-5-azido-2-(azidomethyl)-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl] 9H-fluoren-9-ylmethyl carbonate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-azido-2-(azidomethyl)-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl] 9H-fluoren-9-ylmethyl carbonate?
The canonical SMILES for [(2R,3R,4R,5R)-5-azido-2-(azidomethyl)-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl] 9H-fluoren-9-ylmethyl carbonate is [N-]=[N+]=NC[C@H]1OC(Sc2ccccc2)[C@H](N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@@H]1OC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of [(2R,3R,4R,5R)-5-azido-2-(azidomethyl)-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl] 9H-fluoren-9-ylmethyl carbonate?
The InChIKey is HOBMZRQFOLBDAO-SVBJYHHJSA-N. The full InChI is InChI=1S/C34H30N6O5S/c35-39-37-19-29-31(45-34(41)43-21-28-26-17-9-7-15-24(26)25-16-8-10-18-27(25)28)32(42-20-22-11-3-1-4-12-22)30(38-40-36)33(44-29)46-23-13-5-2-6-14-23/h1-18,28-33H,19-21H2/t29-,30-,31-,32-,33?/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-azido-2-(azidomethyl)-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl] 9H-fluoren-9-ylmethyl carbonate?
[(2R,3R,4R,5R)-5-azido-2-(azidomethyl)-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl] 9H-fluoren-9-ylmethyl carbonate has a molecular weight of 634.72 g/mol, XLogP of 8.41, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-azido-2-(azidomethyl)-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl] 9H-fluoren-9-ylmethyl carbonate is sourced from PubChem (CID 101423298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).