(5R,6R,7R,8R,8aR)-5,6,7,8-tetrahydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-3-thione

C7H11NO5S — CID 11160354

IUPAC(5R,6R,7R,8R,8aR)-5,6,7,8-tetrahydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-3-thione
SMILESO[C@H]1[C@@H](O)[C@@H](O)N2C(=S)OC[C@@H]2[C@H]1O
InChIInChI=1S/C7H11NO5S/c9-3-2-1-13-7(14)8(2)6(12)5(11)4(3)10/h2-6,9-12H,1H2/t2-,3-,4-,5-,6-/m1/s1
InChIKeySNYJQMJAGFMPAI-QZABAPFNSA-N
MW221.23 g/mol
LogP-2.61
Rot. Bonds

About (5R,6R,7R,8R,8aR)-5,6,7,8-tetrahydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-3-thione

(5R,6R,7R,8R,8aR)-5,6,7,8-tetrahydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-3-thione (PubChem CID 11160354) has the molecular formula C7H11NO5S and a molecular weight of 221.23 g/mol. Its IUPAC name is (5R,6R,7R,8R,8aR)-5,6,7,8-tetrahydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-3-thione.

Molecular Properties

Compound Name(5R,6R,7R,8R,8aR)-5,6,7,8-tetrahydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-3-thione
PubChem CID11160354
Molecular FormulaC7H11NO5S
Molecular Weight221.23 g/mol
Exact Mass221.04
IUPAC Name(5R,6R,7R,8R,8aR)-5,6,7,8-tetrahydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-3-thione
SMILESO[C@H]1[C@@H](O)[C@@H](O)N2C(=S)OC[C@@H]2[C@H]1O
InChIInChI=1S/C7H11NO5S/c9-3-2-1-13-7(14)8(2)6(12)5(11)4(3)10/h2-6,9-12H,1H2/t2-,3-,4-,5-,6-/m1/s1
InChIKeySNYJQMJAGFMPAI-QZABAPFNSA-N
XLogP-2.61
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 5-2.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5R,6R,7R,8R,8aR)-5,6,7,8-tetrahydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-3-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R,8R,8aR)-5,6,7,8-tetrahydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-3-thione?
The IUPAC name of (5R,6R,7R,8R,8aR)-5,6,7,8-tetrahydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-3-thione (CID 11160354) is (5R,6R,7R,8R,8aR)-5,6,7,8-tetrahydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-3-thione.
What is the SMILES notation for (5R,6R,7R,8R,8aR)-5,6,7,8-tetrahydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-3-thione?
The canonical SMILES for (5R,6R,7R,8R,8aR)-5,6,7,8-tetrahydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-3-thione is O[C@H]1[C@@H](O)[C@@H](O)N2C(=S)OC[C@@H]2[C@H]1O.
What is the InChIKey of (5R,6R,7R,8R,8aR)-5,6,7,8-tetrahydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-3-thione?
The InChIKey is SNYJQMJAGFMPAI-QZABAPFNSA-N. The full InChI is InChI=1S/C7H11NO5S/c9-3-2-1-13-7(14)8(2)6(12)5(11)4(3)10/h2-6,9-12H,1H2/t2-,3-,4-,5-,6-/m1/s1.
What are the key properties of (5R,6R,7R,8R,8aR)-5,6,7,8-tetrahydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-3-thione?
(5R,6R,7R,8R,8aR)-5,6,7,8-tetrahydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-3-thione has a molecular weight of 221.23 g/mol, XLogP of -2.61, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7R,8R,8aR)-5,6,7,8-tetrahydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-3-thione is sourced from PubChem (CID 11160354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).