(2R,3S,4S,5R,6S)-2-[(4-azido-3-chlorophenyl)methoxymethyl]-6-phenylsulfanyloxane-3,4,5-triol

C19H20ClN3O5S — CID 54482702

IUPAC(2R,3S,4S,5R,6S)-2-[(4-azido-3-chlorophenyl)methoxymethyl]-6-phenylsulfanyloxane-3,4,5-triol
SMILES[N-]=[N+]=Nc1ccc(COC[C@H]2O[C@@H](Sc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1Cl
InChIInChI=1S/C19H20ClN3O5S/c20-13-8-11(6-7-14(13)22-23-21)9-27-10-15-16(24)17(25)18(26)19(28-15)29-12-4-2-1-3-5-12/h1-8,15-19,24-26H,9-10H2/t15-,16-,17+,18-,19+/m1/s1
InChIKeyXQDJNEWRLGJYKU-FQBWVUSXSA-N
MW437.91 g/mol
LogP3.40
Rot. Bonds7

About (2R,3S,4S,5R,6S)-2-[(4-azido-3-chlorophenyl)methoxymethyl]-6-phenylsulfanyloxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-[(4-azido-3-chlorophenyl)methoxymethyl]-6-phenylsulfanyloxane-3,4,5-triol (PubChem CID 54482702) has the molecular formula C19H20ClN3O5S and a molecular weight of 437.91 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-[(4-azido-3-chlorophenyl)methoxymethyl]-6-phenylsulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-[(4-azido-3-chlorophenyl)methoxymethyl]-6-phenylsulfanyloxane-3,4,5-triol
PubChem CID54482702
Molecular FormulaC19H20ClN3O5S
Molecular Weight437.91 g/mol
Exact Mass437.08
IUPAC Name(2R,3S,4S,5R,6S)-2-[(4-azido-3-chlorophenyl)methoxymethyl]-6-phenylsulfanyloxane-3,4,5-triol
SMILES[N-]=[N+]=Nc1ccc(COC[C@H]2O[C@@H](Sc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1Cl
InChIInChI=1S/C19H20ClN3O5S/c20-13-8-11(6-7-14(13)22-23-21)9-27-10-15-16(24)17(25)18(26)19(28-15)29-12-4-2-1-3-5-12/h1-8,15-19,24-26H,9-10H2/t15-,16-,17+,18-,19+/m1/s1
InChIKeyXQDJNEWRLGJYKU-FQBWVUSXSA-N
XLogP3.40
TPSA127.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

Analyze (2R,3S,4S,5R,6S)-2-[(4-azido-3-chlorophenyl)methoxymethyl]-6-phenylsulfanyloxane-3,4,5-triol with MolForge

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Launch Full Analysis

Related Compounds

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
(2R,3S,4R,5R,6S)-5-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-ol
CID 91098001
(2S,3R,4S,5S,6R)-2-phenylsulfanyl-6-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 132967079
(3S,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 70671710
(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
(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 154007896
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-ol
CID 10721223
(2R,3R,4R)-2-(hydroxymethyl)-5-phenylsulfanyloxolane-3,4-diol
CID 54042822
2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(naphthalen-2-ylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione
CID 11364723
(3S,6S)-5-azido-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 173487436

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-[(4-azido-3-chlorophenyl)methoxymethyl]-6-phenylsulfanyloxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-[(4-azido-3-chlorophenyl)methoxymethyl]-6-phenylsulfanyloxane-3,4,5-triol (CID 54482702) is (2R,3S,4S,5R,6S)-2-[(4-azido-3-chlorophenyl)methoxymethyl]-6-phenylsulfanyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-[(4-azido-3-chlorophenyl)methoxymethyl]-6-phenylsulfanyloxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-[(4-azido-3-chlorophenyl)methoxymethyl]-6-phenylsulfanyloxane-3,4,5-triol is [N-]=[N+]=Nc1ccc(COC[C@H]2O[C@@H](Sc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1Cl.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-[(4-azido-3-chlorophenyl)methoxymethyl]-6-phenylsulfanyloxane-3,4,5-triol?
The InChIKey is XQDJNEWRLGJYKU-FQBWVUSXSA-N. The full InChI is InChI=1S/C19H20ClN3O5S/c20-13-8-11(6-7-14(13)22-23-21)9-27-10-15-16(24)17(25)18(26)19(28-15)29-12-4-2-1-3-5-12/h1-8,15-19,24-26H,9-10H2/t15-,16-,17+,18-,19+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-[(4-azido-3-chlorophenyl)methoxymethyl]-6-phenylsulfanyloxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-[(4-azido-3-chlorophenyl)methoxymethyl]-6-phenylsulfanyloxane-3,4,5-triol has a molecular weight of 437.91 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-[(4-azido-3-chlorophenyl)methoxymethyl]-6-phenylsulfanyloxane-3,4,5-triol is sourced from PubChem (CID 54482702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).