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

C8H12N2O6 — CID 58722256

IUPAC(5R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2,3-dione
SMILESO=C1N[C@@H]2[C@@H](O)[C@@H](O)C(O)[C@@H](CO)N2C1=O
InChIInChI=1S/C8H12N2O6/c11-1-2-3(12)4(13)5(14)6-9-7(15)8(16)10(2)6/h2-6,11-14H,1H2,(H,9,15)/t2-,3?,4+,5+,6+/m1/s1
InChIKeyOIURYJWYVIAOCW-CJDMGZMPSA-N
MW232.19 g/mol
LogP-4.27
Rot. Bonds1

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

(5R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2,3-dione (PubChem CID 58722256) has the molecular formula C8H12N2O6 and a molecular weight of 232.19 g/mol. Its IUPAC name is (5R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2,3-dione.

Molecular Properties

Compound Name(5R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2,3-dione
PubChem CID58722256
Molecular FormulaC8H12N2O6
Molecular Weight232.19 g/mol
Exact Mass232.07
IUPAC Name(5R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2,3-dione
SMILESO=C1N[C@@H]2[C@@H](O)[C@@H](O)C(O)[C@@H](CO)N2C1=O
InChIInChI=1S/C8H12N2O6/c11-1-2-3(12)4(13)5(14)6-9-7(15)8(16)10(2)6/h2-6,11-14H,1H2,(H,9,15)/t2-,3?,4+,5+,6+/m1/s1
InChIKeyOIURYJWYVIAOCW-CJDMGZMPSA-N
XLogP-4.27
TPSA130.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 5-4.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

Kifunensine
CID 130611
(5R,6R,7S,8R,8aR)-5,6,7,8-tetrahydroxy-2,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridin-3-one
CID 10608241
(5R,6R,7S,8S)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxylic acid
CID 11957433
6,7,8-Trihydroxy-5-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxylic acid
CID 73153233
(5S,6S,7R,8S)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2,3-dione
CID 71597657
(+)-Kifunensine; FR 900494
CID 3829
(5R,6R,7S,8S,8aR)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2,3-dione
CID 46936476
(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
Hexahydro-6R,7S,8aS-trihydroxy-5R-(hydroxymethyl)imidazo[1,2-a]pyridine-2,3-dione
CID 71684590
(5R,6S,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2,3-dione
CID 51397571
(8aR)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2,3-dione
CID 146018858
(5R,6R,7S,8R,8aS)-1-(2-aminoethyl)-6,7,8-trihydroxy-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione
CID 155902363

Frequently Asked Questions

What is the IUPAC name of (5R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2,3-dione?
The IUPAC name of (5R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2,3-dione (CID 58722256) is (5R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2,3-dione.
What is the SMILES notation for (5R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2,3-dione?
The canonical SMILES for (5R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2,3-dione is O=C1N[C@@H]2[C@@H](O)[C@@H](O)C(O)[C@@H](CO)N2C1=O.
What is the InChIKey of (5R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2,3-dione?
The InChIKey is OIURYJWYVIAOCW-CJDMGZMPSA-N. The full InChI is InChI=1S/C8H12N2O6/c11-1-2-3(12)4(13)5(14)6-9-7(15)8(16)10(2)6/h2-6,11-14H,1H2,(H,9,15)/t2-,3?,4+,5+,6+/m1/s1.
What are the key properties of (5R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2,3-dione?
(5R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2,3-dione has a molecular weight of 232.19 g/mol, XLogP of -4.27, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2,3-dione is sourced from PubChem (CID 58722256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).