(3R,4R)-5-amino-3-(hydroxymethyl)-6-(5-sulfanylpentoxy)oxane-3,4-diol

C11H23NO5S — CID 58040652

IUPAC(3R,4R)-5-amino-3-(hydroxymethyl)-6-(5-sulfanylpentoxy)oxane-3,4-diol
SMILESNC1C(OCCCCCS)OC[C@](O)(CO)[C@@H]1O
InChIInChI=1S/C11H23NO5S/c12-8-9(14)11(15,6-13)7-17-10(8)16-4-2-1-3-5-18/h8-10,13-15,18H,1-7,12H2/t8?,9-,10?,11-/m1/s1
InChIKeyCGUJTOHPNIFCJO-VGRIYTJTSA-N
MW281.37 g/mol
LogP-1.13
Rot. Bonds7

About (3R,4R)-5-amino-3-(hydroxymethyl)-6-(5-sulfanylpentoxy)oxane-3,4-diol

(3R,4R)-5-amino-3-(hydroxymethyl)-6-(5-sulfanylpentoxy)oxane-3,4-diol (PubChem CID 58040652) has the molecular formula C11H23NO5S and a molecular weight of 281.37 g/mol. Its IUPAC name is (3R,4R)-5-amino-3-(hydroxymethyl)-6-(5-sulfanylpentoxy)oxane-3,4-diol.

Molecular Properties

Compound Name(3R,4R)-5-amino-3-(hydroxymethyl)-6-(5-sulfanylpentoxy)oxane-3,4-diol
PubChem CID58040652
Molecular FormulaC11H23NO5S
Molecular Weight281.37 g/mol
Exact Mass281.13
IUPAC Name(3R,4R)-5-amino-3-(hydroxymethyl)-6-(5-sulfanylpentoxy)oxane-3,4-diol
SMILESNC1C(OCCCCCS)OC[C@](O)(CO)[C@@H]1O
InChIInChI=1S/C11H23NO5S/c12-8-9(14)11(15,6-13)7-17-10(8)16-4-2-1-3-5-18/h8-10,13-15,18H,1-7,12H2/t8?,9-,10?,11-/m1/s1
InChIKeyCGUJTOHPNIFCJO-VGRIYTJTSA-N
XLogP-1.13
TPSA105.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 5-1.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-5-amino-3-(hydroxymethyl)-6-(5-sulfanylpentoxy)oxane-3,4-diol?
The IUPAC name of (3R,4R)-5-amino-3-(hydroxymethyl)-6-(5-sulfanylpentoxy)oxane-3,4-diol (CID 58040652) is (3R,4R)-5-amino-3-(hydroxymethyl)-6-(5-sulfanylpentoxy)oxane-3,4-diol.
What is the SMILES notation for (3R,4R)-5-amino-3-(hydroxymethyl)-6-(5-sulfanylpentoxy)oxane-3,4-diol?
The canonical SMILES for (3R,4R)-5-amino-3-(hydroxymethyl)-6-(5-sulfanylpentoxy)oxane-3,4-diol is NC1C(OCCCCCS)OC[C@](O)(CO)[C@@H]1O.
What is the InChIKey of (3R,4R)-5-amino-3-(hydroxymethyl)-6-(5-sulfanylpentoxy)oxane-3,4-diol?
The InChIKey is CGUJTOHPNIFCJO-VGRIYTJTSA-N. The full InChI is InChI=1S/C11H23NO5S/c12-8-9(14)11(15,6-13)7-17-10(8)16-4-2-1-3-5-18/h8-10,13-15,18H,1-7,12H2/t8?,9-,10?,11-/m1/s1.
What are the key properties of (3R,4R)-5-amino-3-(hydroxymethyl)-6-(5-sulfanylpentoxy)oxane-3,4-diol?
(3R,4R)-5-amino-3-(hydroxymethyl)-6-(5-sulfanylpentoxy)oxane-3,4-diol has a molecular weight of 281.37 g/mol, XLogP of -1.13, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-5-amino-3-(hydroxymethyl)-6-(5-sulfanylpentoxy)oxane-3,4-diol is sourced from PubChem (CID 58040652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).