(3R,4S,5S,6R)-3-amino-6-(hydroxymethyl)-2-phenylsulfanyloxane-3,4,5-triol

C12H17NO5S — CID 91153211

IUPAC(3R,4S,5S,6R)-3-amino-6-(hydroxymethyl)-2-phenylsulfanyloxane-3,4,5-triol
SMILESN[C@]1(O)C(Sc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H17NO5S/c13-12(17)10(16)9(15)8(6-14)18-11(12)19-7-4-2-1-3-5-7/h1-5,8-11,14-17H,6,13H2/t8-,9-,10+,11?,12-/m1/s1
InChIKeySLROULKLNBEODQ-NXQJVVEESA-N
MW287.34 g/mol
LogP-1.13
Rot. Bonds3

About (3R,4S,5S,6R)-3-amino-6-(hydroxymethyl)-2-phenylsulfanyloxane-3,4,5-triol

(3R,4S,5S,6R)-3-amino-6-(hydroxymethyl)-2-phenylsulfanyloxane-3,4,5-triol (PubChem CID 91153211) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is (3R,4S,5S,6R)-3-amino-6-(hydroxymethyl)-2-phenylsulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-3-amino-6-(hydroxymethyl)-2-phenylsulfanyloxane-3,4,5-triol
PubChem CID91153211
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name(3R,4S,5S,6R)-3-amino-6-(hydroxymethyl)-2-phenylsulfanyloxane-3,4,5-triol
SMILESN[C@]1(O)C(Sc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H17NO5S/c13-12(17)10(16)9(15)8(6-14)18-11(12)19-7-4-2-1-3-5-7/h1-5,8-11,14-17H,6,13H2/t8-,9-,10+,11?,12-/m1/s1
InChIKeySLROULKLNBEODQ-NXQJVVEESA-N
XLogP-1.13
TPSA116.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 5-1.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-3-amino-6-(hydroxymethyl)-2-phenylsulfanyloxane-3,4,5-triol?
The IUPAC name of (3R,4S,5S,6R)-3-amino-6-(hydroxymethyl)-2-phenylsulfanyloxane-3,4,5-triol (CID 91153211) is (3R,4S,5S,6R)-3-amino-6-(hydroxymethyl)-2-phenylsulfanyloxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5S,6R)-3-amino-6-(hydroxymethyl)-2-phenylsulfanyloxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5S,6R)-3-amino-6-(hydroxymethyl)-2-phenylsulfanyloxane-3,4,5-triol is N[C@]1(O)C(Sc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5S,6R)-3-amino-6-(hydroxymethyl)-2-phenylsulfanyloxane-3,4,5-triol?
The InChIKey is SLROULKLNBEODQ-NXQJVVEESA-N. The full InChI is InChI=1S/C12H17NO5S/c13-12(17)10(16)9(15)8(6-14)18-11(12)19-7-4-2-1-3-5-7/h1-5,8-11,14-17H,6,13H2/t8-,9-,10+,11?,12-/m1/s1.
What are the key properties of (3R,4S,5S,6R)-3-amino-6-(hydroxymethyl)-2-phenylsulfanyloxane-3,4,5-triol?
(3R,4S,5S,6R)-3-amino-6-(hydroxymethyl)-2-phenylsulfanyloxane-3,4,5-triol has a molecular weight of 287.34 g/mol, XLogP of -1.13, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-3-amino-6-(hydroxymethyl)-2-phenylsulfanyloxane-3,4,5-triol is sourced from PubChem (CID 91153211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).