(2R,4S,5R)-4-azido-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol

C12H13BrFN3O4S — CID 166587158

IUPAC(2R,4S,5R)-4-azido-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
SMILES[N-]=[N+]=N[C@@H]1C(O)[C@@H](Sc2cc(Br)ccc2F)OC(CO)[C@@H]1O
InChIInChI=1S/C12H13BrFN3O4S/c13-5-1-2-6(14)8(3-5)22-12-11(20)9(16-17-15)10(19)7(4-18)21-12/h1-3,7,9-12,18-20H,4H2/t7?,9-,10-,11?,12+/m0/s1
InChIKeyDTHNDEQHHNLOJM-SCBPDFROSA-N
MW394.22 g/mol
LogP1.80
Rot. Bonds4

About (2R,4S,5R)-4-azido-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol

(2R,4S,5R)-4-azido-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 166587158) has the molecular formula C12H13BrFN3O4S and a molecular weight of 394.22 g/mol. Its IUPAC name is (2R,4S,5R)-4-azido-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name(2R,4S,5R)-4-azido-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID166587158
Molecular FormulaC12H13BrFN3O4S
Molecular Weight394.22 g/mol
Exact Mass392.98
IUPAC Name(2R,4S,5R)-4-azido-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
SMILES[N-]=[N+]=N[C@@H]1C(O)[C@@H](Sc2cc(Br)ccc2F)OC(CO)[C@@H]1O
InChIInChI=1S/C12H13BrFN3O4S/c13-5-1-2-6(14)8(3-5)22-12-11(20)9(16-17-15)10(19)7(4-18)21-12/h1-3,7,9-12,18-20H,4H2/t7?,9-,10-,11?,12+/m0/s1
InChIKeyDTHNDEQHHNLOJM-SCBPDFROSA-N
XLogP1.80
TPSA118.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 51.80
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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Related Compounds

[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-(5-bromo-2-fluorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 122443400
[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(3-bromo-4-fluorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 122468117
[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(5-bromo-2-fluorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 122468230
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-(3-bromo-4-fluorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 132188583
(2R,3R,4S,5R,6R)-4-azido-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 165175360
[(3R,6R)-3,5-diacetyloxy-4-azido-6-(5-bromo-2-fluorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 173910084
(2R,3S,4R,5R,6S)-5-azido-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)oxane-3,4-diol
CID 132537636
(2R,3S,4R,5R,6S)-4-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol
CID 57020509
[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(3-bromophenyl)sulfanyloxan-2-yl]methyl acetate
CID 122468115
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-(3-bromophenyl)sulfanyloxan-2-yl]methyl acetate
CID 132188494
(2R,3S,4S,5R,6S)-4-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol
CID 140410651
(3R,4S,6S)-4-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol
CID 163439852

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-4-azido-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of (2R,4S,5R)-4-azido-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol (CID 166587158) is (2R,4S,5R)-4-azido-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for (2R,4S,5R)-4-azido-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for (2R,4S,5R)-4-azido-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol is [N-]=[N+]=N[C@@H]1C(O)[C@@H](Sc2cc(Br)ccc2F)OC(CO)[C@@H]1O.
What is the InChIKey of (2R,4S,5R)-4-azido-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is DTHNDEQHHNLOJM-SCBPDFROSA-N. The full InChI is InChI=1S/C12H13BrFN3O4S/c13-5-1-2-6(14)8(3-5)22-12-11(20)9(16-17-15)10(19)7(4-18)21-12/h1-3,7,9-12,18-20H,4H2/t7?,9-,10-,11?,12+/m0/s1.
What are the key properties of (2R,4S,5R)-4-azido-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
(2R,4S,5R)-4-azido-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 394.22 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-4-azido-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 166587158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).