3-amino-2-[[5-amino-6-ethyl-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-5-ethyl-6-(hydroxymethyl)oxan-4-ol

C18H36N2O7 — CID 59984028

IUPAC3-amino-2-[[5-amino-6-ethyl-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-5-ethyl-6-(hydroxymethyl)oxan-4-ol
SMILESCCC1OC(CO)C(COCC2OC(CO)C(CC)C(O)C2N)C(O)C1N
InChIInChI=1S/C18H36N2O7/c1-3-9-12(5-21)27-14(16(20)17(9)23)8-25-7-10-13(6-22)26-11(4-2)15(19)18(10)24/h9-18,21-24H,3-8,19-20H2,1-2H3
InChIKeyQMBYQZWVTFOWCY-UHFFFAOYSA-N
MW392.49 g/mol
LogP-2.05
Rot. Bonds8

About 3-amino-2-[[5-amino-6-ethyl-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-5-ethyl-6-(hydroxymethyl)oxan-4-ol

3-amino-2-[[5-amino-6-ethyl-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-5-ethyl-6-(hydroxymethyl)oxan-4-ol (PubChem CID 59984028) has the molecular formula C18H36N2O7 and a molecular weight of 392.49 g/mol. Its IUPAC name is 3-amino-2-[[5-amino-6-ethyl-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-5-ethyl-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

Compound Name3-amino-2-[[5-amino-6-ethyl-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-5-ethyl-6-(hydroxymethyl)oxan-4-ol
PubChem CID59984028
Molecular FormulaC18H36N2O7
Molecular Weight392.49 g/mol
Exact Mass392.25
IUPAC Name3-amino-2-[[5-amino-6-ethyl-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-5-ethyl-6-(hydroxymethyl)oxan-4-ol
SMILESCCC1OC(CO)C(COCC2OC(CO)C(CC)C(O)C2N)C(O)C1N
InChIInChI=1S/C18H36N2O7/c1-3-9-12(5-21)27-14(16(20)17(9)23)8-25-7-10-13(6-22)26-11(4-2)15(19)18(10)24/h9-18,21-24H,3-8,19-20H2,1-2H3
InChIKeyQMBYQZWVTFOWCY-UHFFFAOYSA-N
XLogP-2.05
TPSA160.65 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.49
LogP ≤ 5-2.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[5-amino-6-ethyl-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-5-ethyl-6-(hydroxymethyl)oxan-4-ol?
The IUPAC name of 3-amino-2-[[5-amino-6-ethyl-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-5-ethyl-6-(hydroxymethyl)oxan-4-ol (CID 59984028) is 3-amino-2-[[5-amino-6-ethyl-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-5-ethyl-6-(hydroxymethyl)oxan-4-ol.
What is the SMILES notation for 3-amino-2-[[5-amino-6-ethyl-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-5-ethyl-6-(hydroxymethyl)oxan-4-ol?
The canonical SMILES for 3-amino-2-[[5-amino-6-ethyl-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-5-ethyl-6-(hydroxymethyl)oxan-4-ol is CCC1OC(CO)C(COCC2OC(CO)C(CC)C(O)C2N)C(O)C1N.
What is the InChIKey of 3-amino-2-[[5-amino-6-ethyl-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-5-ethyl-6-(hydroxymethyl)oxan-4-ol?
The InChIKey is QMBYQZWVTFOWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O7/c1-3-9-12(5-21)27-14(16(20)17(9)23)8-25-7-10-13(6-22)26-11(4-2)15(19)18(10)24/h9-18,21-24H,3-8,19-20H2,1-2H3.
What are the key properties of 3-amino-2-[[5-amino-6-ethyl-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-5-ethyl-6-(hydroxymethyl)oxan-4-ol?
3-amino-2-[[5-amino-6-ethyl-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-5-ethyl-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 392.49 g/mol, XLogP of -2.05, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[5-amino-6-ethyl-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-5-ethyl-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 59984028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).