[5-[[1,3-bis[[5-(hydroxymethyl)furan-2-yl]methyl]triazinan-5-yl]methyl]furan-2-yl]methanol

C21H27N3O6 — CID 21314375

IUPAC[5-[[1,3-bis[[5-(hydroxymethyl)furan-2-yl]methyl]triazinan-5-yl]methyl]furan-2-yl]methanol
SMILESOCc1ccc(CC2CN(Cc3ccc(CO)o3)NN(Cc3ccc(CO)o3)C2)o1
InChIInChI=1S/C21H27N3O6/c25-12-19-4-1-16(28-19)7-15-8-23(10-17-2-5-20(13-26)29-17)22-24(9-15)11-18-3-6-21(14-27)30-18/h1-6,15,22,25-27H,7-14H2
InChIKeyLNJUJSGHTXDGGE-UHFFFAOYSA-N
MW417.46 g/mol
LogP1.54
Rot. Bonds9

About [5-[[1,3-bis[[5-(hydroxymethyl)furan-2-yl]methyl]triazinan-5-yl]methyl]furan-2-yl]methanol

[5-[[1,3-bis[[5-(hydroxymethyl)furan-2-yl]methyl]triazinan-5-yl]methyl]furan-2-yl]methanol (PubChem CID 21314375) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is [5-[[1,3-bis[[5-(hydroxymethyl)furan-2-yl]methyl]triazinan-5-yl]methyl]furan-2-yl]methanol.

Molecular Properties

Compound Name[5-[[1,3-bis[[5-(hydroxymethyl)furan-2-yl]methyl]triazinan-5-yl]methyl]furan-2-yl]methanol
PubChem CID21314375
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Name[5-[[1,3-bis[[5-(hydroxymethyl)furan-2-yl]methyl]triazinan-5-yl]methyl]furan-2-yl]methanol
SMILESOCc1ccc(CC2CN(Cc3ccc(CO)o3)NN(Cc3ccc(CO)o3)C2)o1
InChIInChI=1S/C21H27N3O6/c25-12-19-4-1-16(28-19)7-15-8-23(10-17-2-5-20(13-26)29-17)22-24(9-15)11-18-3-6-21(14-27)30-18/h1-6,15,22,25-27H,7-14H2
InChIKeyLNJUJSGHTXDGGE-UHFFFAOYSA-N
XLogP1.54
TPSA118.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [5-[[1,3-bis[[5-(hydroxymethyl)furan-2-yl]methyl]triazinan-5-yl]methyl]furan-2-yl]methanol?
The IUPAC name of [5-[[1,3-bis[[5-(hydroxymethyl)furan-2-yl]methyl]triazinan-5-yl]methyl]furan-2-yl]methanol (CID 21314375) is [5-[[1,3-bis[[5-(hydroxymethyl)furan-2-yl]methyl]triazinan-5-yl]methyl]furan-2-yl]methanol.
What is the SMILES notation for [5-[[1,3-bis[[5-(hydroxymethyl)furan-2-yl]methyl]triazinan-5-yl]methyl]furan-2-yl]methanol?
The canonical SMILES for [5-[[1,3-bis[[5-(hydroxymethyl)furan-2-yl]methyl]triazinan-5-yl]methyl]furan-2-yl]methanol is OCc1ccc(CC2CN(Cc3ccc(CO)o3)NN(Cc3ccc(CO)o3)C2)o1.
What is the InChIKey of [5-[[1,3-bis[[5-(hydroxymethyl)furan-2-yl]methyl]triazinan-5-yl]methyl]furan-2-yl]methanol?
The InChIKey is LNJUJSGHTXDGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6/c25-12-19-4-1-16(28-19)7-15-8-23(10-17-2-5-20(13-26)29-17)22-24(9-15)11-18-3-6-21(14-27)30-18/h1-6,15,22,25-27H,7-14H2.
What are the key properties of [5-[[1,3-bis[[5-(hydroxymethyl)furan-2-yl]methyl]triazinan-5-yl]methyl]furan-2-yl]methanol?
[5-[[1,3-bis[[5-(hydroxymethyl)furan-2-yl]methyl]triazinan-5-yl]methyl]furan-2-yl]methanol has a molecular weight of 417.46 g/mol, XLogP of 1.54, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[1,3-bis[[5-(hydroxymethyl)furan-2-yl]methyl]triazinan-5-yl]methyl]furan-2-yl]methanol is sourced from PubChem (CID 21314375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).