(2R,3R,3aS,6S,7R,7aR)-7-azido-6-methoxy-2-phenylsulfanyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-ol

C14H17N3O4S — CID 11404513

IUPAC(2R,3R,3aS,6S,7R,7aR)-7-azido-6-methoxy-2-phenylsulfanyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-ol
SMILESCO[C@@H]1CO[C@H]2[C@@H](O)[C@@H](Sc3ccccc3)O[C@@H]2[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C14H17N3O4S/c1-19-9-7-20-13-11(18)14(21-12(13)10(9)16-17-15)22-8-5-3-2-4-6-8/h2-6,9-14,18H,7H2,1H3/t9-,10-,11-,12-,13+,14-/m1/s1
InChIKeyBIZGMRIBLZBELT-UCKQBZRPSA-N
MW323.37 g/mol
LogP1.96
Rot. Bonds4

About (2R,3R,3aS,6S,7R,7aR)-7-azido-6-methoxy-2-phenylsulfanyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-ol

(2R,3R,3aS,6S,7R,7aR)-7-azido-6-methoxy-2-phenylsulfanyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-ol (PubChem CID 11404513) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is (2R,3R,3aS,6S,7R,7aR)-7-azido-6-methoxy-2-phenylsulfanyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-ol.

Molecular Properties

Compound Name(2R,3R,3aS,6S,7R,7aR)-7-azido-6-methoxy-2-phenylsulfanyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-ol
PubChem CID11404513
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name(2R,3R,3aS,6S,7R,7aR)-7-azido-6-methoxy-2-phenylsulfanyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-ol
SMILESCO[C@@H]1CO[C@H]2[C@@H](O)[C@@H](Sc3ccccc3)O[C@@H]2[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C14H17N3O4S/c1-19-9-7-20-13-11(18)14(21-12(13)10(9)16-17-15)22-8-5-3-2-4-6-8/h2-6,9-14,18H,7H2,1H3/t9-,10-,11-,12-,13+,14-/m1/s1
InChIKeyBIZGMRIBLZBELT-UCKQBZRPSA-N
XLogP1.96
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
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CID 137527336
(2R,3R,4S,5S)-4-azido-2-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]-5-methoxyoxan-3-ol
CID 11774852
(2R,3S,4R,5S,6S)-5-amino-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 90811250
(2R,3S,4R,5R,6S)-5-amino-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 101143426
(2R,3S,4R,5R,6S)-5-azido-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)oxane-3,4-diol
CID 132537636
(4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 134814349
(2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 11266468
(2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dimethoxy-6-phenylsulfanyloxan-3-ol
CID 11645536
(2R,3S,4R,5R)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 15343435
Actinium;5-azido-6-(benzenesulfinyl)-2-(hydroxymethyl)oxane-3,4-diol
CID 20677816
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Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6S,7R,7aR)-7-azido-6-methoxy-2-phenylsulfanyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-ol?
The IUPAC name of (2R,3R,3aS,6S,7R,7aR)-7-azido-6-methoxy-2-phenylsulfanyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-ol (CID 11404513) is (2R,3R,3aS,6S,7R,7aR)-7-azido-6-methoxy-2-phenylsulfanyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-ol.
What is the SMILES notation for (2R,3R,3aS,6S,7R,7aR)-7-azido-6-methoxy-2-phenylsulfanyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-ol?
The canonical SMILES for (2R,3R,3aS,6S,7R,7aR)-7-azido-6-methoxy-2-phenylsulfanyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-ol is CO[C@@H]1CO[C@H]2[C@@H](O)[C@@H](Sc3ccccc3)O[C@@H]2[C@@H]1N=[N+]=[N-].
What is the InChIKey of (2R,3R,3aS,6S,7R,7aR)-7-azido-6-methoxy-2-phenylsulfanyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-ol?
The InChIKey is BIZGMRIBLZBELT-UCKQBZRPSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-19-9-7-20-13-11(18)14(21-12(13)10(9)16-17-15)22-8-5-3-2-4-6-8/h2-6,9-14,18H,7H2,1H3/t9-,10-,11-,12-,13+,14-/m1/s1.
What are the key properties of (2R,3R,3aS,6S,7R,7aR)-7-azido-6-methoxy-2-phenylsulfanyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-ol?
(2R,3R,3aS,6S,7R,7aR)-7-azido-6-methoxy-2-phenylsulfanyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-ol has a molecular weight of 323.37 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,6S,7R,7aR)-7-azido-6-methoxy-2-phenylsulfanyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-ol is sourced from PubChem (CID 11404513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).