(5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-2-(2,2,2-trifluoroethylimino)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-one

C10H14F3N3O5 — CID 155902905

IUPAC(5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-2-(2,2,2-trifluoroethylimino)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-one
SMILESO=C1/C(=N/CC(F)(F)F)N[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N12
InChIInChI=1S/C10H14F3N3O5/c11-10(12,13)2-14-7-9(21)16-3(1-17)4(18)5(19)6(20)8(16)15-7/h3-6,8,17-20H,1-2H2,(H,14,15)/t3-,4-,5+,6+,8+/m1/s1
InChIKeyBTJLUXJFINSUEU-WIKBCIAESA-N
MW313.23 g/mol
LogP-2.84
Rot. Bonds2

About (5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-2-(2,2,2-trifluoroethylimino)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-one

(5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-2-(2,2,2-trifluoroethylimino)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-one (PubChem CID 155902905) has the molecular formula C10H14F3N3O5 and a molecular weight of 313.23 g/mol. Its IUPAC name is (5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-2-(2,2,2-trifluoroethylimino)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-one.

Molecular Properties

Compound Name(5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-2-(2,2,2-trifluoroethylimino)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-one
PubChem CID155902905
Molecular FormulaC10H14F3N3O5
Molecular Weight313.23 g/mol
Exact Mass313.09
IUPAC Name(5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-2-(2,2,2-trifluoroethylimino)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-one
SMILESO=C1/C(=N/CC(F)(F)F)N[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N12
InChIInChI=1S/C10H14F3N3O5/c11-10(12,13)2-14-7-9(21)16-3(1-17)4(18)5(19)6(20)8(16)15-7/h3-6,8,17-20H,1-2H2,(H,14,15)/t3-,4-,5+,6+,8+/m1/s1
InChIKeyBTJLUXJFINSUEU-WIKBCIAESA-N
XLogP-2.84
TPSA125.62 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 5-2.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-2-(2,2,2-trifluoroethylimino)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-2-(2,2,2-trifluoroethylimino)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-one?
The IUPAC name of (5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-2-(2,2,2-trifluoroethylimino)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-one (CID 155902905) is (5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-2-(2,2,2-trifluoroethylimino)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-one.
What is the SMILES notation for (5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-2-(2,2,2-trifluoroethylimino)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-one?
The canonical SMILES for (5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-2-(2,2,2-trifluoroethylimino)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-one is O=C1/C(=N/CC(F)(F)F)N[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N12.
What is the InChIKey of (5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-2-(2,2,2-trifluoroethylimino)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-one?
The InChIKey is BTJLUXJFINSUEU-WIKBCIAESA-N. The full InChI is InChI=1S/C10H14F3N3O5/c11-10(12,13)2-14-7-9(21)16-3(1-17)4(18)5(19)6(20)8(16)15-7/h3-6,8,17-20H,1-2H2,(H,14,15)/t3-,4-,5+,6+,8+/m1/s1.
What are the key properties of (5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-2-(2,2,2-trifluoroethylimino)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-one?
(5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-2-(2,2,2-trifluoroethylimino)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-one has a molecular weight of 313.23 g/mol, XLogP of -2.84, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-2-(2,2,2-trifluoroethylimino)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-one is sourced from PubChem (CID 155902905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).