(2S,3R,4S,5R,6R)-2-[amino(phenyl)methyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol

C13H19NO5S — CID 21102652

IUPAC(2S,3R,4S,5R,6R)-2-[amino(phenyl)methyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNC(S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C13H19NO5S/c14-12(7-4-2-1-3-5-7)20-13-11(18)10(17)9(16)8(6-15)19-13/h1-5,8-13,15-18H,6,14H2/t8-,9+,10+,11-,12?,13+/m1/s1
InChIKeyQRLPBQRAUKTKAO-IICYSJCHSA-N
MW301.36 g/mol
LogP-0.82
Rot. Bonds4

About (2S,3R,4S,5R,6R)-2-[amino(phenyl)methyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[amino(phenyl)methyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 21102652) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[amino(phenyl)methyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-[amino(phenyl)methyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID21102652
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name(2S,3R,4S,5R,6R)-2-[amino(phenyl)methyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNC(S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C13H19NO5S/c14-12(7-4-2-1-3-5-7)20-13-11(18)10(17)9(16)8(6-15)19-13/h1-5,8-13,15-18H,6,14H2/t8-,9+,10+,11-,12?,13+/m1/s1
InChIKeyQRLPBQRAUKTKAO-IICYSJCHSA-N
XLogP-0.82
TPSA116.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 5-0.82
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 (2S,3R,4S,5R,6R)-2-[amino(phenyl)methyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-[amino(phenyl)methyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol (CID 21102652) is (2S,3R,4S,5R,6R)-2-[amino(phenyl)methyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[amino(phenyl)methyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-[amino(phenyl)methyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol is NC(S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1ccccc1.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[amino(phenyl)methyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is QRLPBQRAUKTKAO-IICYSJCHSA-N. The full InChI is InChI=1S/C13H19NO5S/c14-12(7-4-2-1-3-5-7)20-13-11(18)10(17)9(16)8(6-15)19-13/h1-5,8-13,15-18H,6,14H2/t8-,9+,10+,11-,12?,13+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[amino(phenyl)methyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-[amino(phenyl)methyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 301.36 g/mol, XLogP of -0.82, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-[amino(phenyl)methyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 21102652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).