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

C20H25NO4S — CID 102423720

IUPAC(2S,3R,4R,5S,6S)-3-(benzylamino)-2,5-bis(hydroxymethyl)-6-phenylsulfanyloxan-4-ol
SMILESOC[C@H]1[C@@H](O)[C@@H](NCc2ccccc2)[C@@H](CO)O[C@H]1Sc1ccccc1
InChIInChI=1S/C20H25NO4S/c22-12-16-19(24)18(21-11-14-7-3-1-4-8-14)17(13-23)25-20(16)26-15-9-5-2-6-10-15/h1-10,16-24H,11-13H2/t16-,17+,18-,19+,20-/m0/s1
InChIKeyUZQCCGXWRAPFAU-YHDCXSKOSA-N
MW375.49 g/mol
LogP1.62
Rot. Bonds7

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

(2S,3R,4R,5S,6S)-3-(benzylamino)-2,5-bis(hydroxymethyl)-6-phenylsulfanyloxan-4-ol (PubChem CID 102423720) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is (2S,3R,4R,5S,6S)-3-(benzylamino)-2,5-bis(hydroxymethyl)-6-phenylsulfanyloxan-4-ol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6S)-3-(benzylamino)-2,5-bis(hydroxymethyl)-6-phenylsulfanyloxan-4-ol
PubChem CID102423720
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name(2S,3R,4R,5S,6S)-3-(benzylamino)-2,5-bis(hydroxymethyl)-6-phenylsulfanyloxan-4-ol
SMILESOC[C@H]1[C@@H](O)[C@@H](NCc2ccccc2)[C@@H](CO)O[C@H]1Sc1ccccc1
InChIInChI=1S/C20H25NO4S/c22-12-16-19(24)18(21-11-14-7-3-1-4-8-14)17(13-23)25-20(16)26-15-9-5-2-6-10-15/h1-10,16-24H,11-13H2/t16-,17+,18-,19+,20-/m0/s1
InChIKeyUZQCCGXWRAPFAU-YHDCXSKOSA-N
XLogP1.62
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6S)-3-(benzylamino)-2,5-bis(hydroxymethyl)-6-phenylsulfanyloxan-4-ol with MolForge

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Related Compounds

(1S,2S,3S,4R,5R)-2-(Benzylamino)-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-OL
CID 25314372
4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-(3-methylphenyl)sulfanyloxane-3,5-diol
CID 145128878
4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 145128922
4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxane-3,5-diol
CID 145128997
4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,5-diol
CID 145129019
4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol
CID 145129096
4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-benzylsulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 156031019
4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-(2-phenylethylsulfanyl)oxane-3,5-diol
CID 156031047
4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-[3-(2,2,2-trifluoroethyl)phenyl]sulfanyloxane-3,5-diol
CID 156426559
(2R,5R)-4-[[(Z)-2-[amino(methyl)amino]-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 173911879
(1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 42624548
(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25314399

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6S)-3-(benzylamino)-2,5-bis(hydroxymethyl)-6-phenylsulfanyloxan-4-ol?
The IUPAC name of (2S,3R,4R,5S,6S)-3-(benzylamino)-2,5-bis(hydroxymethyl)-6-phenylsulfanyloxan-4-ol (CID 102423720) is (2S,3R,4R,5S,6S)-3-(benzylamino)-2,5-bis(hydroxymethyl)-6-phenylsulfanyloxan-4-ol.
What is the SMILES notation for (2S,3R,4R,5S,6S)-3-(benzylamino)-2,5-bis(hydroxymethyl)-6-phenylsulfanyloxan-4-ol?
The canonical SMILES for (2S,3R,4R,5S,6S)-3-(benzylamino)-2,5-bis(hydroxymethyl)-6-phenylsulfanyloxan-4-ol is OC[C@H]1[C@@H](O)[C@@H](NCc2ccccc2)[C@@H](CO)O[C@H]1Sc1ccccc1.
What is the InChIKey of (2S,3R,4R,5S,6S)-3-(benzylamino)-2,5-bis(hydroxymethyl)-6-phenylsulfanyloxan-4-ol?
The InChIKey is UZQCCGXWRAPFAU-YHDCXSKOSA-N. The full InChI is InChI=1S/C20H25NO4S/c22-12-16-19(24)18(21-11-14-7-3-1-4-8-14)17(13-23)25-20(16)26-15-9-5-2-6-10-15/h1-10,16-24H,11-13H2/t16-,17+,18-,19+,20-/m0/s1.
What are the key properties of (2S,3R,4R,5S,6S)-3-(benzylamino)-2,5-bis(hydroxymethyl)-6-phenylsulfanyloxan-4-ol?
(2S,3R,4R,5S,6S)-3-(benzylamino)-2,5-bis(hydroxymethyl)-6-phenylsulfanyloxan-4-ol has a molecular weight of 375.49 g/mol, XLogP of 1.62, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6S)-3-(benzylamino)-2,5-bis(hydroxymethyl)-6-phenylsulfanyloxan-4-ol is sourced from PubChem (CID 102423720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).