(2R,3R,4R,5S,6S)-3-azido-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane-2-thiolate

C14H17IN3O3S- — CID 102598786

IUPAC(2R,3R,4R,5S,6S)-3-azido-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane-2-thiolate
SMILESCO[C@H]1[C@H](OCc2ccccc2)[C@@H](N=[N+]=[N-])[C@@H]([S-])O[C@@H]1CI
InChIInChI=1S/C14H18IN3O3S/c1-19-12-10(7-15)21-14(22)11(17-18-16)13(12)20-8-9-5-3-2-4-6-9/h2-6,10-14,22H,7-8H2,1H3/p-1/t10-,11-,12-,13-,14-/m1/s1
InChIKeyANKMGYBLQACCJZ-DHGKCCLASA-M
MW434.28 g/mol
LogP2.97
Rot. Bonds6

About (2R,3R,4R,5S,6S)-3-azido-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane-2-thiolate

(2R,3R,4R,5S,6S)-3-azido-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane-2-thiolate (PubChem CID 102598786) has the molecular formula C14H17IN3O3S- and a molecular weight of 434.28 g/mol. Its IUPAC name is (2R,3R,4R,5S,6S)-3-azido-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane-2-thiolate.

Molecular Properties

Compound Name(2R,3R,4R,5S,6S)-3-azido-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane-2-thiolate
PubChem CID102598786
Molecular FormulaC14H17IN3O3S-
Molecular Weight434.28 g/mol
Exact Mass434.00
IUPAC Name(2R,3R,4R,5S,6S)-3-azido-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane-2-thiolate
SMILESCO[C@H]1[C@H](OCc2ccccc2)[C@@H](N=[N+]=[N-])[C@@H]([S-])O[C@@H]1CI
InChIInChI=1S/C14H18IN3O3S/c1-19-12-10(7-15)21-14(22)11(17-18-16)13(12)20-8-9-5-3-2-4-6-9/h2-6,10-14,22H,7-8H2,1H3/p-1/t10-,11-,12-,13-,14-/m1/s1
InChIKeyANKMGYBLQACCJZ-DHGKCCLASA-M
XLogP2.97
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(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
1-[(2S,3R,4S,5S,6S)-4-azido-6-(iodomethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]propan-2-one
CID 102192103
(2R,3R,4R,5S,6S)-5-azido-2,3-dimethoxy-6-methyl-4-phenylmethoxyoxane
CID 101086007
(3R,4S,5R,6R)-5-azido-2-fluoro-6-methyl-3,4-bis(phenylmethoxy)oxane
CID 11057757
(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
(2S,3R,4S,5R,6S)-2-(iodomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 11330611
(2R,3R,4R,5R,6R)-5-azido-2-(azidomethyl)-6-chloro-3,4-bis(phenylmethoxy)oxane
CID 154149684
(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
(4R,5S)-3-azido-5-[(4-methoxyphenyl)methoxy]-2-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 159428449
2-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
CID 11813096
(2R,3S,4R,5S,6S)-5-azido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane
CID 10815212

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6S)-3-azido-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane-2-thiolate?
The IUPAC name of (2R,3R,4R,5S,6S)-3-azido-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane-2-thiolate (CID 102598786) is (2R,3R,4R,5S,6S)-3-azido-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane-2-thiolate.
What is the SMILES notation for (2R,3R,4R,5S,6S)-3-azido-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane-2-thiolate?
The canonical SMILES for (2R,3R,4R,5S,6S)-3-azido-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane-2-thiolate is CO[C@H]1[C@H](OCc2ccccc2)[C@@H](N=[N+]=[N-])[C@@H]([S-])O[C@@H]1CI.
What is the InChIKey of (2R,3R,4R,5S,6S)-3-azido-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane-2-thiolate?
The InChIKey is ANKMGYBLQACCJZ-DHGKCCLASA-M. The full InChI is InChI=1S/C14H18IN3O3S/c1-19-12-10(7-15)21-14(22)11(17-18-16)13(12)20-8-9-5-3-2-4-6-9/h2-6,10-14,22H,7-8H2,1H3/p-1/t10-,11-,12-,13-,14-/m1/s1.
What are the key properties of (2R,3R,4R,5S,6S)-3-azido-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane-2-thiolate?
(2R,3R,4R,5S,6S)-3-azido-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane-2-thiolate has a molecular weight of 434.28 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6S)-3-azido-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane-2-thiolate is sourced from PubChem (CID 102598786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).