3-amino-1-(ethylamino)-3-(hydroxymethyl)-5-(methylamino)pentane-2,4-diol

C9H23N3O3 — CID 91526926

IUPAC3-amino-1-(ethylamino)-3-(hydroxymethyl)-5-(methylamino)pentane-2,4-diol
SMILESCCNCC(O)C(N)(CO)C(O)CNC
InChIInChI=1S/C9H23N3O3/c1-3-12-5-8(15)9(10,6-13)7(14)4-11-2/h7-8,11-15H,3-6,10H2,1-2H3
InChIKeyBXZWJJDYIIQLAA-UHFFFAOYSA-N
MW221.30 g/mol
LogP-2.77
Rot. Bonds8

About 3-amino-1-(ethylamino)-3-(hydroxymethyl)-5-(methylamino)pentane-2,4-diol

3-amino-1-(ethylamino)-3-(hydroxymethyl)-5-(methylamino)pentane-2,4-diol (PubChem CID 91526926) has the molecular formula C9H23N3O3 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-amino-1-(ethylamino)-3-(hydroxymethyl)-5-(methylamino)pentane-2,4-diol.

Molecular Properties

Compound Name3-amino-1-(ethylamino)-3-(hydroxymethyl)-5-(methylamino)pentane-2,4-diol
PubChem CID91526926
Molecular FormulaC9H23N3O3
Molecular Weight221.30 g/mol
Exact Mass221.17
IUPAC Name3-amino-1-(ethylamino)-3-(hydroxymethyl)-5-(methylamino)pentane-2,4-diol
SMILESCCNCC(O)C(N)(CO)C(O)CNC
InChIInChI=1S/C9H23N3O3/c1-3-12-5-8(15)9(10,6-13)7(14)4-11-2/h7-8,11-15H,3-6,10H2,1-2H3
InChIKeyBXZWJJDYIIQLAA-UHFFFAOYSA-N
XLogP-2.77
TPSA110.77 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500221.30
LogP ≤ 5-2.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(ethylamino)-3-(hydroxymethyl)-5-(methylamino)pentane-2,4-diol?
The IUPAC name of 3-amino-1-(ethylamino)-3-(hydroxymethyl)-5-(methylamino)pentane-2,4-diol (CID 91526926) is 3-amino-1-(ethylamino)-3-(hydroxymethyl)-5-(methylamino)pentane-2,4-diol.
What is the SMILES notation for 3-amino-1-(ethylamino)-3-(hydroxymethyl)-5-(methylamino)pentane-2,4-diol?
The canonical SMILES for 3-amino-1-(ethylamino)-3-(hydroxymethyl)-5-(methylamino)pentane-2,4-diol is CCNCC(O)C(N)(CO)C(O)CNC.
What is the InChIKey of 3-amino-1-(ethylamino)-3-(hydroxymethyl)-5-(methylamino)pentane-2,4-diol?
The InChIKey is BXZWJJDYIIQLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H23N3O3/c1-3-12-5-8(15)9(10,6-13)7(14)4-11-2/h7-8,11-15H,3-6,10H2,1-2H3.
What are the key properties of 3-amino-1-(ethylamino)-3-(hydroxymethyl)-5-(methylamino)pentane-2,4-diol?
3-amino-1-(ethylamino)-3-(hydroxymethyl)-5-(methylamino)pentane-2,4-diol has a molecular weight of 221.30 g/mol, XLogP of -2.77, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(ethylamino)-3-(hydroxymethyl)-5-(methylamino)pentane-2,4-diol is sourced from PubChem (CID 91526926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).