(5R,8R)-3-(butylamino)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-5,7,8-triol;ethane

C13H27N3O3 — CID 143979675

IUPAC(5R,8R)-3-(butylamino)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-5,7,8-triol;ethane
SMILESCC.CCCCNC1=NCC2[C@@H](O)C(O)C[C@@H](O)N12
InChIInChI=1S/C11H21N3O3.C2H6/c1-2-3-4-12-11-13-6-7-10(17)8(15)5-9(16)14(7)11;1-2/h7-10,15-17H,2-6H2,1H3,(H,12,13);1-2H3/t7?,8?,9-,10-;/m1./s1
InChIKeyIMUHIBAIBKHKPI-FJEDJHNJSA-N
MW273.38 g/mol
LogP-0.11
Rot. Bonds3

About (5R,8R)-3-(butylamino)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-5,7,8-triol;ethane

(5R,8R)-3-(butylamino)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-5,7,8-triol;ethane (PubChem CID 143979675) has the molecular formula C13H27N3O3 and a molecular weight of 273.38 g/mol. Its IUPAC name is (5R,8R)-3-(butylamino)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-5,7,8-triol;ethane.

Molecular Properties

Compound Name(5R,8R)-3-(butylamino)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-5,7,8-triol;ethane
PubChem CID143979675
Molecular FormulaC13H27N3O3
Molecular Weight273.38 g/mol
Exact Mass273.21
IUPAC Name(5R,8R)-3-(butylamino)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-5,7,8-triol;ethane
SMILESCC.CCCCNC1=NCC2[C@@H](O)C(O)C[C@@H](O)N12
InChIInChI=1S/C11H21N3O3.C2H6/c1-2-3-4-12-11-13-6-7-10(17)8(15)5-9(16)14(7)11;1-2/h7-10,15-17H,2-6H2,1H3,(H,12,13);1-2H3/t7?,8?,9-,10-;/m1./s1
InChIKeyIMUHIBAIBKHKPI-FJEDJHNJSA-N
XLogP-0.11
TPSA88.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 (5R,8R)-3-(butylamino)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-5,7,8-triol;ethane?
The IUPAC name of (5R,8R)-3-(butylamino)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-5,7,8-triol;ethane (CID 143979675) is (5R,8R)-3-(butylamino)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-5,7,8-triol;ethane.
What is the SMILES notation for (5R,8R)-3-(butylamino)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-5,7,8-triol;ethane?
The canonical SMILES for (5R,8R)-3-(butylamino)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-5,7,8-triol;ethane is CC.CCCCNC1=NCC2[C@@H](O)C(O)C[C@@H](O)N12.
What is the InChIKey of (5R,8R)-3-(butylamino)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-5,7,8-triol;ethane?
The InChIKey is IMUHIBAIBKHKPI-FJEDJHNJSA-N. The full InChI is InChI=1S/C11H21N3O3.C2H6/c1-2-3-4-12-11-13-6-7-10(17)8(15)5-9(16)14(7)11;1-2/h7-10,15-17H,2-6H2,1H3,(H,12,13);1-2H3/t7?,8?,9-,10-;/m1./s1.
What are the key properties of (5R,8R)-3-(butylamino)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-5,7,8-triol;ethane?
(5R,8R)-3-(butylamino)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-5,7,8-triol;ethane has a molecular weight of 273.38 g/mol, XLogP of -0.11, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R)-3-(butylamino)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-5,7,8-triol;ethane is sourced from PubChem (CID 143979675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).