(2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dimethoxy-6-phenylsulfanyloxan-3-ol

C14H19N3O4S — CID 11645536

IUPAC(2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dimethoxy-6-phenylsulfanyloxan-3-ol
SMILESCO[C@@H]1[C@@H](OC)[C@H](O)[C@@H](CN=[N+]=[N-])O[C@H]1Sc1ccccc1
InChIInChI=1S/C14H19N3O4S/c1-19-12-11(18)10(8-16-17-15)21-14(13(12)20-2)22-9-6-4-3-5-7-9/h3-7,10-14,18H,8H2,1-2H3/t10-,11-,12+,13-,14+/m1/s1
InChIKeyUDWTUMZFUQMEPY-RGDJUOJXSA-N
MW325.39 g/mol
LogP2.20
Rot. Bonds6

About (2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dimethoxy-6-phenylsulfanyloxan-3-ol

(2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dimethoxy-6-phenylsulfanyloxan-3-ol (PubChem CID 11645536) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dimethoxy-6-phenylsulfanyloxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dimethoxy-6-phenylsulfanyloxan-3-ol
PubChem CID11645536
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Name(2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dimethoxy-6-phenylsulfanyloxan-3-ol
SMILESCO[C@@H]1[C@@H](OC)[C@H](O)[C@@H](CN=[N+]=[N-])O[C@H]1Sc1ccccc1
InChIInChI=1S/C14H19N3O4S/c1-19-12-11(18)10(8-16-17-15)21-14(13(12)20-2)22-9-6-4-3-5-7-9/h3-7,10-14,18H,8H2,1-2H3/t10-,11-,12+,13-,14+/m1/s1
InChIKeyUDWTUMZFUQMEPY-RGDJUOJXSA-N
XLogP2.20
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.20
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,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dimethoxy-6-phenylsulfanyloxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dimethoxy-6-phenylsulfanyloxan-3-ol (CID 11645536) is (2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dimethoxy-6-phenylsulfanyloxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dimethoxy-6-phenylsulfanyloxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dimethoxy-6-phenylsulfanyloxan-3-ol is CO[C@@H]1[C@@H](OC)[C@H](O)[C@@H](CN=[N+]=[N-])O[C@H]1Sc1ccccc1.
What is the InChIKey of (2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dimethoxy-6-phenylsulfanyloxan-3-ol?
The InChIKey is UDWTUMZFUQMEPY-RGDJUOJXSA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-19-12-11(18)10(8-16-17-15)21-14(13(12)20-2)22-9-6-4-3-5-7-9/h3-7,10-14,18H,8H2,1-2H3/t10-,11-,12+,13-,14+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dimethoxy-6-phenylsulfanyloxan-3-ol?
(2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dimethoxy-6-phenylsulfanyloxan-3-ol has a molecular weight of 325.39 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dimethoxy-6-phenylsulfanyloxan-3-ol is sourced from PubChem (CID 11645536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).