(2S,3R,4R,5S,6S)-3-azido-2-[(2S,3S,4R,5R,6S)-5-azido-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane

C28H34I2N6O7 — CID 102598788

IUPAC(2S,3R,4R,5S,6S)-3-azido-2-[(2S,3S,4R,5R,6S)-5-azido-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane
SMILESCO[C@H]1O[C@H](CI)[C@@H](O[C@H]2O[C@H](CI)[C@@H](OC)[C@H](OCc3ccccc3)[C@H]2N=[N+]=[N-])[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C28H34I2N6O7/c1-37-23-19(13-29)42-28(22(34-36-32)25(23)39-15-17-9-5-3-6-10-17)43-24-20(14-30)41-27(38-2)21(33-35-31)26(24)40-16-18-11-7-4-8-12-18/h3-12,19-28H,13-16H2,1-2H3/t19-,20-,21-,22-,23-,24-,25-,26-,27+,28-/m1/s1
InChIKeyZTNQLYKVHFRANU-QLJCWTAQSA-N
MW820.42 g/mol
LogP5.88
Rot. Bonds14

About (2S,3R,4R,5S,6S)-3-azido-2-[(2S,3S,4R,5R,6S)-5-azido-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane

(2S,3R,4R,5S,6S)-3-azido-2-[(2S,3S,4R,5R,6S)-5-azido-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane (PubChem CID 102598788) has the molecular formula C28H34I2N6O7 and a molecular weight of 820.42 g/mol. Its IUPAC name is (2S,3R,4R,5S,6S)-3-azido-2-[(2S,3S,4R,5R,6S)-5-azido-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane.

Molecular Properties

Compound Name(2S,3R,4R,5S,6S)-3-azido-2-[(2S,3S,4R,5R,6S)-5-azido-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane
PubChem CID102598788
Molecular FormulaC28H34I2N6O7
Molecular Weight820.42 g/mol
Exact Mass820.06
IUPAC Name(2S,3R,4R,5S,6S)-3-azido-2-[(2S,3S,4R,5R,6S)-5-azido-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane
SMILESCO[C@H]1O[C@H](CI)[C@@H](O[C@H]2O[C@H](CI)[C@@H](OC)[C@H](OCc3ccccc3)[C@H]2N=[N+]=[N-])[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C28H34I2N6O7/c1-37-23-19(13-29)42-28(22(34-36-32)25(23)39-15-17-9-5-3-6-10-17)43-24-20(14-30)41-27(38-2)21(33-35-31)26(24)40-16-18-11-7-4-8-12-18/h3-12,19-28H,13-16H2,1-2H3/t19-,20-,21-,22-,23-,24-,25-,26-,27+,28-/m1/s1
InChIKeyZTNQLYKVHFRANU-QLJCWTAQSA-N
XLogP5.88
TPSA162.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.42
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (2S,3R,4R,5S,6S)-3-azido-2-[(2S,3S,4R,5R,6S)-5-azido-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane with MolForge

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Related Compounds

(2R,3R,4R,5S,6S)-3-azido-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane-2-thiolate
CID 102598786
(2R,3R,4R,5S,6R)-3-azido-2-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101090919
(2R,3S,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-ol
CID 52918421
(4R,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-ol
CID 70920316
(2R,3R,4R,5S,6S)-5-azido-2,3-dimethoxy-6-methyl-4-phenylmethoxyoxane
CID 101086007
(3R,4R,6R)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 59621111
(2S,3R,4S,5S,6R)-5-azido-2-[(2R,3S,4R,5R,6R)-5-azido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-methyloxane-3,4-diol
CID 11535111
(2S,3R,4S,5R,6S)-2-(iodomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 11330611
1-[(2S,3R,4S,5S,6S)-4-azido-6-(iodomethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]propan-2-one
CID 102192103
[(4S,5S)-5-azido-6-[(2S,3R,6S)-6-[(4S,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-ethyl-4-phenylmethoxyoxan-3-yl]oxy-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 91571162
(1S,2S,3S,4R,5S,6S)-2-[(2S,3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11051363
(1S,2R,3S,4S,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)cyclohexane-1,2-diol
CID 10876698

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6S)-3-azido-2-[(2S,3S,4R,5R,6S)-5-azido-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane?
The IUPAC name of (2S,3R,4R,5S,6S)-3-azido-2-[(2S,3S,4R,5R,6S)-5-azido-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane (CID 102598788) is (2S,3R,4R,5S,6S)-3-azido-2-[(2S,3S,4R,5R,6S)-5-azido-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane.
What is the SMILES notation for (2S,3R,4R,5S,6S)-3-azido-2-[(2S,3S,4R,5R,6S)-5-azido-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane?
The canonical SMILES for (2S,3R,4R,5S,6S)-3-azido-2-[(2S,3S,4R,5R,6S)-5-azido-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane is CO[C@H]1O[C@H](CI)[C@@H](O[C@H]2O[C@H](CI)[C@@H](OC)[C@H](OCc3ccccc3)[C@H]2N=[N+]=[N-])[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-].
What is the InChIKey of (2S,3R,4R,5S,6S)-3-azido-2-[(2S,3S,4R,5R,6S)-5-azido-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane?
The InChIKey is ZTNQLYKVHFRANU-QLJCWTAQSA-N. The full InChI is InChI=1S/C28H34I2N6O7/c1-37-23-19(13-29)42-28(22(34-36-32)25(23)39-15-17-9-5-3-6-10-17)43-24-20(14-30)41-27(38-2)21(33-35-31)26(24)40-16-18-11-7-4-8-12-18/h3-12,19-28H,13-16H2,1-2H3/t19-,20-,21-,22-,23-,24-,25-,26-,27+,28-/m1/s1.
What are the key properties of (2S,3R,4R,5S,6S)-3-azido-2-[(2S,3S,4R,5R,6S)-5-azido-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane?
(2S,3R,4R,5S,6S)-3-azido-2-[(2S,3S,4R,5R,6S)-5-azido-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane has a molecular weight of 820.42 g/mol, XLogP of 5.88, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6S)-3-azido-2-[(2S,3S,4R,5R,6S)-5-azido-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane is sourced from PubChem (CID 102598788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).