(3R,4S,6S)-4-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol

C12H15N3O4S — CID 163439852

IUPAC(3R,4S,6S)-4-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol
SMILES[N-]=[N+]=N[C@@H]1C(O)[C@H](Sc2ccccc2)OC(CO)[C@@H]1O
InChIInChI=1S/C12H15N3O4S/c13-15-14-9-10(17)8(6-16)19-12(11(9)18)20-7-4-2-1-3-5-7/h1-5,8-12,16-18H,6H2/t8?,9-,10-,11?,12-/m0/s1
InChIKeyAXPGSKPUXSVKEH-MNALBRSASA-N
MW297.34 g/mol
LogP0.90
Rot. Bonds4

About (3R,4S,6S)-4-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol

(3R,4S,6S)-4-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol (PubChem CID 163439852) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is (3R,4S,6S)-4-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol.

Molecular Properties

Compound Name(3R,4S,6S)-4-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol
PubChem CID163439852
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name(3R,4S,6S)-4-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol
SMILES[N-]=[N+]=N[C@@H]1C(O)[C@H](Sc2ccccc2)OC(CO)[C@@H]1O
InChIInChI=1S/C12H15N3O4S/c13-15-14-9-10(17)8(6-16)19-12(11(9)18)20-7-4-2-1-3-5-7/h1-5,8-12,16-18H,6H2/t8?,9-,10-,11?,12-/m0/s1
InChIKeyAXPGSKPUXSVKEH-MNALBRSASA-N
XLogP0.90
TPSA118.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.90
H-Bond Donors ≤ 53
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 (3R,4S,6S)-4-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol?
The IUPAC name of (3R,4S,6S)-4-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol (CID 163439852) is (3R,4S,6S)-4-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol.
What is the SMILES notation for (3R,4S,6S)-4-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol?
The canonical SMILES for (3R,4S,6S)-4-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol is [N-]=[N+]=N[C@@H]1C(O)[C@H](Sc2ccccc2)OC(CO)[C@@H]1O.
What is the InChIKey of (3R,4S,6S)-4-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol?
The InChIKey is AXPGSKPUXSVKEH-MNALBRSASA-N. The full InChI is InChI=1S/C12H15N3O4S/c13-15-14-9-10(17)8(6-16)19-12(11(9)18)20-7-4-2-1-3-5-7/h1-5,8-12,16-18H,6H2/t8?,9-,10-,11?,12-/m0/s1.
What are the key properties of (3R,4S,6S)-4-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol?
(3R,4S,6S)-4-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol has a molecular weight of 297.34 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6S)-4-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol is sourced from PubChem (CID 163439852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).