(2R,3S,4R,5S,6R)-4,5-diazido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol

C12H14N6O3S — CID 54577685

IUPAC(2R,3S,4R,5S,6R)-4,5-diazido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol
SMILES[N-]=[N+]=N[C@H]1[C@H](O)[C@@H](CO)O[C@H](Sc2ccccc2)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C12H14N6O3S/c13-17-15-9-10(16-18-14)12(21-8(6-19)11(9)20)22-7-4-2-1-3-5-7/h1-5,8-12,19-20H,6H2/t8-,9-,10+,11-,12-/m1/s1
InChIKeyQIPNSESTVDJWIV-RMPHRYRLSA-N
MW322.35 g/mol
LogP2.21
Rot. Bonds5

About (2R,3S,4R,5S,6R)-4,5-diazido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol

(2R,3S,4R,5S,6R)-4,5-diazido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol (PubChem CID 54577685) has the molecular formula C12H14N6O3S and a molecular weight of 322.35 g/mol. Its IUPAC name is (2R,3S,4R,5S,6R)-4,5-diazido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6R)-4,5-diazido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol
PubChem CID54577685
Molecular FormulaC12H14N6O3S
Molecular Weight322.35 g/mol
Exact Mass322.08
IUPAC Name(2R,3S,4R,5S,6R)-4,5-diazido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol
SMILES[N-]=[N+]=N[C@H]1[C@H](O)[C@@H](CO)O[C@H](Sc2ccccc2)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C12H14N6O3S/c13-17-15-9-10(16-18-14)12(21-8(6-19)11(9)20)22-7-4-2-1-3-5-7/h1-5,8-12,19-20H,6H2/t8-,9-,10+,11-,12-/m1/s1
InChIKeyQIPNSESTVDJWIV-RMPHRYRLSA-N
XLogP2.21
TPSA147.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 52.21
H-Bond Donors ≤ 52
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)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 15343435
(2R,3R,4R)-2-(hydroxymethyl)-5-phenylsulfanyloxolane-3,4-diol
CID 54042822
(2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 11140243
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 22879779
(3S,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 70671710
(2R,3S,4R,5R,6S)-5-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-ol
CID 91098001
5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 23115739
(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 10528627
(2S,4R)-4-azido-2-[(3R,5R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 118679943
(2S,3R,4R,5R,6R)-3-azido-5-phenylmethoxy-2-phenylsulfanyl-6-(trimethylsilyloxymethyl)oxan-4-ol
CID 11236514
(3S,6S)-5-azido-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 173487436
[(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] acetate
CID 101247249

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6R)-4,5-diazido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol?
The IUPAC name of (2R,3S,4R,5S,6R)-4,5-diazido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol (CID 54577685) is (2R,3S,4R,5S,6R)-4,5-diazido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol.
What is the SMILES notation for (2R,3S,4R,5S,6R)-4,5-diazido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol?
The canonical SMILES for (2R,3S,4R,5S,6R)-4,5-diazido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol is [N-]=[N+]=N[C@H]1[C@H](O)[C@@H](CO)O[C@H](Sc2ccccc2)[C@H]1N=[N+]=[N-].
What is the InChIKey of (2R,3S,4R,5S,6R)-4,5-diazido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol?
The InChIKey is QIPNSESTVDJWIV-RMPHRYRLSA-N. The full InChI is InChI=1S/C12H14N6O3S/c13-17-15-9-10(16-18-14)12(21-8(6-19)11(9)20)22-7-4-2-1-3-5-7/h1-5,8-12,19-20H,6H2/t8-,9-,10+,11-,12-/m1/s1.
What are the key properties of (2R,3S,4R,5S,6R)-4,5-diazido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol?
(2R,3S,4R,5S,6R)-4,5-diazido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol has a molecular weight of 322.35 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6R)-4,5-diazido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol is sourced from PubChem (CID 54577685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).