(2R,4R,5R,6R)-4-(azidomethyl)-6-(1,3-dithian-2-yl)-2-phenyl-1,3-dioxan-5-ol

C15H19N3O3S2 — CID 134847789

IUPAC(2R,4R,5R,6R)-4-(azidomethyl)-6-(1,3-dithian-2-yl)-2-phenyl-1,3-dioxan-5-ol
SMILES[N-]=[N+]=NC[C@H]1O[C@@H](c2ccccc2)O[C@@H](C2SCCCS2)[C@@H]1O
InChIInChI=1S/C15H19N3O3S2/c16-18-17-9-11-12(19)13(15-22-7-4-8-23-15)21-14(20-11)10-5-2-1-3-6-10/h1-3,5-6,11-15,19H,4,7-9H2/t11-,12-,13-,14-/m1/s1
InChIKeyGFRAXYFIVVEIHE-AAVRWANBSA-N
MW353.47 g/mol
LogP3.34
Rot. Bonds4

About (2R,4R,5R,6R)-4-(azidomethyl)-6-(1,3-dithian-2-yl)-2-phenyl-1,3-dioxan-5-ol

(2R,4R,5R,6R)-4-(azidomethyl)-6-(1,3-dithian-2-yl)-2-phenyl-1,3-dioxan-5-ol (PubChem CID 134847789) has the molecular formula C15H19N3O3S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (2R,4R,5R,6R)-4-(azidomethyl)-6-(1,3-dithian-2-yl)-2-phenyl-1,3-dioxan-5-ol.

Molecular Properties

Compound Name(2R,4R,5R,6R)-4-(azidomethyl)-6-(1,3-dithian-2-yl)-2-phenyl-1,3-dioxan-5-ol
PubChem CID134847789
Molecular FormulaC15H19N3O3S2
Molecular Weight353.47 g/mol
Exact Mass353.09
IUPAC Name(2R,4R,5R,6R)-4-(azidomethyl)-6-(1,3-dithian-2-yl)-2-phenyl-1,3-dioxan-5-ol
SMILES[N-]=[N+]=NC[C@H]1O[C@@H](c2ccccc2)O[C@@H](C2SCCCS2)[C@@H]1O
InChIInChI=1S/C15H19N3O3S2/c16-18-17-9-11-12(19)13(15-22-7-4-8-23-15)21-14(20-11)10-5-2-1-3-6-10/h1-3,5-6,11-15,19H,4,7-9H2/t11-,12-,13-,14-/m1/s1
InChIKeyGFRAXYFIVVEIHE-AAVRWANBSA-N
XLogP3.34
TPSA87.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.34
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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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6R)-4-(azidomethyl)-6-(1,3-dithian-2-yl)-2-phenyl-1,3-dioxan-5-ol?
The IUPAC name of (2R,4R,5R,6R)-4-(azidomethyl)-6-(1,3-dithian-2-yl)-2-phenyl-1,3-dioxan-5-ol (CID 134847789) is (2R,4R,5R,6R)-4-(azidomethyl)-6-(1,3-dithian-2-yl)-2-phenyl-1,3-dioxan-5-ol.
What is the SMILES notation for (2R,4R,5R,6R)-4-(azidomethyl)-6-(1,3-dithian-2-yl)-2-phenyl-1,3-dioxan-5-ol?
The canonical SMILES for (2R,4R,5R,6R)-4-(azidomethyl)-6-(1,3-dithian-2-yl)-2-phenyl-1,3-dioxan-5-ol is [N-]=[N+]=NC[C@H]1O[C@@H](c2ccccc2)O[C@@H](C2SCCCS2)[C@@H]1O.
What is the InChIKey of (2R,4R,5R,6R)-4-(azidomethyl)-6-(1,3-dithian-2-yl)-2-phenyl-1,3-dioxan-5-ol?
The InChIKey is GFRAXYFIVVEIHE-AAVRWANBSA-N. The full InChI is InChI=1S/C15H19N3O3S2/c16-18-17-9-11-12(19)13(15-22-7-4-8-23-15)21-14(20-11)10-5-2-1-3-6-10/h1-3,5-6,11-15,19H,4,7-9H2/t11-,12-,13-,14-/m1/s1.
What are the key properties of (2R,4R,5R,6R)-4-(azidomethyl)-6-(1,3-dithian-2-yl)-2-phenyl-1,3-dioxan-5-ol?
(2R,4R,5R,6R)-4-(azidomethyl)-6-(1,3-dithian-2-yl)-2-phenyl-1,3-dioxan-5-ol has a molecular weight of 353.47 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R,6R)-4-(azidomethyl)-6-(1,3-dithian-2-yl)-2-phenyl-1,3-dioxan-5-ol is sourced from PubChem (CID 134847789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).