(2R,3S,4S,5S,6R)-2-[[4-(aminomethyl)phenyl]methylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C14H21NO5S — CID 90672923

IUPAC(2R,3S,4S,5S,6R)-2-[[4-(aminomethyl)phenyl]methylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNCc1ccc(CS[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C14H21NO5S/c15-5-8-1-3-9(4-2-8)7-21-14-13(19)12(18)11(17)10(6-16)20-14/h1-4,10-14,16-19H,5-7,15H2/t10-,11-,12+,13+,14-/m1/s1
InChIKeyMUNWZEYHHSCBQX-PEBLQZBPSA-N
MW315.39 g/mol
LogP-0.82
Rot. Bonds5

About (2R,3S,4S,5S,6R)-2-[[4-(aminomethyl)phenyl]methylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,4S,5S,6R)-2-[[4-(aminomethyl)phenyl]methylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 90672923) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-[[4-(aminomethyl)phenyl]methylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-[[4-(aminomethyl)phenyl]methylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID90672923
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name(2R,3S,4S,5S,6R)-2-[[4-(aminomethyl)phenyl]methylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNCc1ccc(CS[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C14H21NO5S/c15-5-8-1-3-9(4-2-8)7-21-14-13(19)12(18)11(17)10(6-16)20-14/h1-4,10-14,16-19H,5-7,15H2/t10-,11-,12+,13+,14-/m1/s1
InChIKeyMUNWZEYHHSCBQX-PEBLQZBPSA-N
XLogP-0.82
TPSA116.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 5-0.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4S,5S,6R)-2-[[4-(aminomethyl)phenyl]methylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-2-[[4-(aminomethyl)phenyl]methylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-[[4-(aminomethyl)phenyl]methylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 90672923) is (2R,3S,4S,5S,6R)-2-[[4-(aminomethyl)phenyl]methylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-[[4-(aminomethyl)phenyl]methylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-[[4-(aminomethyl)phenyl]methylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol is NCc1ccc(CS[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of (2R,3S,4S,5S,6R)-2-[[4-(aminomethyl)phenyl]methylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is MUNWZEYHHSCBQX-PEBLQZBPSA-N. The full InChI is InChI=1S/C14H21NO5S/c15-5-8-1-3-9(4-2-8)7-21-14-13(19)12(18)11(17)10(6-16)20-14/h1-4,10-14,16-19H,5-7,15H2/t10-,11-,12+,13+,14-/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-[[4-(aminomethyl)phenyl]methylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-[[4-(aminomethyl)phenyl]methylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 315.39 g/mol, XLogP of -0.82, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-2-[[4-(aminomethyl)phenyl]methylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 90672923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).