(3S,6S)-5-azido-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol

C20H31N3O4S — CID 173487436

IUPAC(3S,6S)-5-azido-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol
SMILESCCCCOCC1O[C@@H](Sc2ccccc2)C(N=[N+]=[N-])C(OCCCC)[C@@H]1O
InChIInChI=1S/C20H31N3O4S/c1-3-5-12-25-14-16-18(24)19(26-13-6-4-2)17(22-23-21)20(27-16)28-15-10-8-7-9-11-15/h7-11,16-20,24H,3-6,12-14H2,1-2H3/t16?,17?,18-,19?,20+/m1/s1
InChIKeyXMDFHVGKWFNDGY-WKRFXVHVSA-N
MW409.55 g/mol
LogP4.55
Rot. Bonds12

About (3S,6S)-5-azido-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol

(3S,6S)-5-azido-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol (PubChem CID 173487436) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is (3S,6S)-5-azido-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol.

Molecular Properties

Compound Name(3S,6S)-5-azido-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol
PubChem CID173487436
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC Name(3S,6S)-5-azido-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol
SMILESCCCCOCC1O[C@@H](Sc2ccccc2)C(N=[N+]=[N-])C(OCCCC)[C@@H]1O
InChIInChI=1S/C20H31N3O4S/c1-3-5-12-25-14-16-18(24)19(26-13-6-4-2)17(22-23-21)20(27-16)28-15-10-8-7-9-11-15/h7-11,16-20,24H,3-6,12-14H2,1-2H3/t16?,17?,18-,19?,20+/m1/s1
InChIKeyXMDFHVGKWFNDGY-WKRFXVHVSA-N
XLogP4.55
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 23115739
(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 10528627
[(3S,4S,6R)-4-azido-5-butoxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 118883365
(2R,3R,4S,5R,6S)-5-methoxy-4-pentoxy-2-(pentoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 102242685
(2R,5S)-5-azido-4-butoxy-6-(butoxymethyl)oxane-2,3-diol
CID 173485082
[(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl methanesulfonate
CID 53466764
(2R,3S,4R,5R,6S)-5-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-ol
CID 91098001
(2R,3S,4R,5S,6R)-4,5-diazido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol
CID 54577685
(2R,3S,4R,5R)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 15343435
(2S,3R,4R,5R,6R)-3-azido-5-phenylmethoxy-2-phenylsulfanyl-6-(trimethylsilyloxymethyl)oxan-4-ol
CID 11236514
[(3R,6S)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]methanol
CID 70920985
[(3S,6S)-5-azido-4-butoxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 89167969

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-5-azido-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol?
The IUPAC name of (3S,6S)-5-azido-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol (CID 173487436) is (3S,6S)-5-azido-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol.
What is the SMILES notation for (3S,6S)-5-azido-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol?
The canonical SMILES for (3S,6S)-5-azido-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol is CCCCOCC1O[C@@H](Sc2ccccc2)C(N=[N+]=[N-])C(OCCCC)[C@@H]1O.
What is the InChIKey of (3S,6S)-5-azido-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol?
The InChIKey is XMDFHVGKWFNDGY-WKRFXVHVSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-3-5-12-25-14-16-18(24)19(26-13-6-4-2)17(22-23-21)20(27-16)28-15-10-8-7-9-11-15/h7-11,16-20,24H,3-6,12-14H2,1-2H3/t16?,17?,18-,19?,20+/m1/s1.
What are the key properties of (3S,6S)-5-azido-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol?
(3S,6S)-5-azido-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol has a molecular weight of 409.55 g/mol, XLogP of 4.55, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-5-azido-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol is sourced from PubChem (CID 173487436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).