(2S,3R,4S,5S,6R)-2-methoxy-6-[(3-phenylsulfanylpropylamino)methyl]oxane-3,4,5-triol

C16H25NO5S — CID 139658833

IUPAC(2S,3R,4S,5S,6R)-2-methoxy-6-[(3-phenylsulfanylpropylamino)methyl]oxane-3,4,5-triol
SMILESCO[C@H]1O[C@H](CNCCCSc2ccccc2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H25NO5S/c1-21-16-15(20)14(19)13(18)12(22-16)10-17-8-5-9-23-11-6-3-2-4-7-11/h2-4,6-7,12-20H,5,8-10H2,1H3/t12-,13-,14+,15-,16+/m1/s1
InChIKeyFSTTZVGWGQCSHF-LJIZCISZSA-N
MW343.45 g/mol
LogP0.21
Rot. Bonds8

About (2S,3R,4S,5S,6R)-2-methoxy-6-[(3-phenylsulfanylpropylamino)methyl]oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-methoxy-6-[(3-phenylsulfanylpropylamino)methyl]oxane-3,4,5-triol (PubChem CID 139658833) has the molecular formula C16H25NO5S and a molecular weight of 343.45 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-methoxy-6-[(3-phenylsulfanylpropylamino)methyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-methoxy-6-[(3-phenylsulfanylpropylamino)methyl]oxane-3,4,5-triol
PubChem CID139658833
Molecular FormulaC16H25NO5S
Molecular Weight343.45 g/mol
Exact Mass343.15
IUPAC Name(2S,3R,4S,5S,6R)-2-methoxy-6-[(3-phenylsulfanylpropylamino)methyl]oxane-3,4,5-triol
SMILESCO[C@H]1O[C@H](CNCCCSc2ccccc2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H25NO5S/c1-21-16-15(20)14(19)13(18)12(22-16)10-17-8-5-9-23-11-6-3-2-4-7-11/h2-4,6-7,12-20H,5,8-10H2,1H3/t12-,13-,14+,15-,16+/m1/s1
InChIKeyFSTTZVGWGQCSHF-LJIZCISZSA-N
XLogP0.21
TPSA91.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-methoxy-6-[(3-phenylsulfanylpropylamino)methyl]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-methoxy-6-[(3-phenylsulfanylpropylamino)methyl]oxane-3,4,5-triol (CID 139658833) is (2S,3R,4S,5S,6R)-2-methoxy-6-[(3-phenylsulfanylpropylamino)methyl]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-methoxy-6-[(3-phenylsulfanylpropylamino)methyl]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-methoxy-6-[(3-phenylsulfanylpropylamino)methyl]oxane-3,4,5-triol is CO[C@H]1O[C@H](CNCCCSc2ccccc2)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-methoxy-6-[(3-phenylsulfanylpropylamino)methyl]oxane-3,4,5-triol?
The InChIKey is FSTTZVGWGQCSHF-LJIZCISZSA-N. The full InChI is InChI=1S/C16H25NO5S/c1-21-16-15(20)14(19)13(18)12(22-16)10-17-8-5-9-23-11-6-3-2-4-7-11/h2-4,6-7,12-20H,5,8-10H2,1H3/t12-,13-,14+,15-,16+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-methoxy-6-[(3-phenylsulfanylpropylamino)methyl]oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-methoxy-6-[(3-phenylsulfanylpropylamino)methyl]oxane-3,4,5-triol has a molecular weight of 343.45 g/mol, XLogP of 0.21, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-methoxy-6-[(3-phenylsulfanylpropylamino)methyl]oxane-3,4,5-triol is sourced from PubChem (CID 139658833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).