(2R,3S)-3-[2-[[(2S,3R)-1,3,4-trihydroxybutan-2-yl]amino]ethylamino]butane-1,2,4-triol

C10H24N2O6 — CID 102066006

IUPAC(2R,3S)-3-[2-[[(2S,3R)-1,3,4-trihydroxybutan-2-yl]amino]ethylamino]butane-1,2,4-triol
SMILESOC[C@H](NCCN[C@@H](CO)[C@@H](O)CO)[C@@H](O)CO
InChIInChI=1S/C10H24N2O6/c13-3-7(9(17)5-15)11-1-2-12-8(4-14)10(18)6-16/h7-18H,1-6H2/t7-,8-,9-,10-/m0/s1
InChIKeyTUWZKIHDKNBGSR-XKNYDFJKSA-N
MW268.31 g/mol
LogP-4.41
Rot. Bonds11

About (2R,3S)-3-[2-[[(2S,3R)-1,3,4-trihydroxybutan-2-yl]amino]ethylamino]butane-1,2,4-triol

(2R,3S)-3-[2-[[(2S,3R)-1,3,4-trihydroxybutan-2-yl]amino]ethylamino]butane-1,2,4-triol (PubChem CID 102066006) has the molecular formula C10H24N2O6 and a molecular weight of 268.31 g/mol. Its IUPAC name is (2R,3S)-3-[2-[[(2S,3R)-1,3,4-trihydroxybutan-2-yl]amino]ethylamino]butane-1,2,4-triol.

Molecular Properties

Compound Name(2R,3S)-3-[2-[[(2S,3R)-1,3,4-trihydroxybutan-2-yl]amino]ethylamino]butane-1,2,4-triol
PubChem CID102066006
Molecular FormulaC10H24N2O6
Molecular Weight268.31 g/mol
Exact Mass268.16
IUPAC Name(2R,3S)-3-[2-[[(2S,3R)-1,3,4-trihydroxybutan-2-yl]amino]ethylamino]butane-1,2,4-triol
SMILESOC[C@H](NCCN[C@@H](CO)[C@@H](O)CO)[C@@H](O)CO
InChIInChI=1S/C10H24N2O6/c13-3-7(9(17)5-15)11-1-2-12-8(4-14)10(18)6-16/h7-18H,1-6H2/t7-,8-,9-,10-/m0/s1
InChIKeyTUWZKIHDKNBGSR-XKNYDFJKSA-N
XLogP-4.41
TPSA145.44 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.31
LogP ≤ 5-4.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3S)-3-[2-[[(2S,3R)-1,3,4-trihydroxybutan-2-yl]amino]ethylamino]butane-1,2,4-triol with MolForge

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Related Compounds

3-[2-(2-aminoethylamino)ethylamino]butane-1,2,4-triol
CID 15327768
3-[[5-[(1,3,4-trihydroxybutan-2-ylamino)methyl]-3-pyridinyl]methylamino]butane-1,2,4-triol
CID 22458025
1-amino-2-(2-aminoethylamino)propane-1,3-diol
CID 91174752
4-(icosylamino)-2-(nonadecylamino)butane-1,3-diol
CID 88682838
1-(2-hydroxyethylamino)propane-1,2,3-triol
CID 156780277
(2R,3R,4R,5S)-5-hydrazinylhexane-1,2,3,4,6-pentol
CID 54442967
(2S)-3-methyl-2-(propylamino)butan-1-ol
CID 79254888
2-(octadec-9-enylamino)octadecane-1,3-diol
CID 54316909
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2S,4S)-pentane-1,2,3,4,5-pentol
CID 139064085
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[2-[[(2S,3R)-1,3,4-trihydroxybutan-2-yl]amino]ethylamino]butane-1,2,4-triol?
The IUPAC name of (2R,3S)-3-[2-[[(2S,3R)-1,3,4-trihydroxybutan-2-yl]amino]ethylamino]butane-1,2,4-triol (CID 102066006) is (2R,3S)-3-[2-[[(2S,3R)-1,3,4-trihydroxybutan-2-yl]amino]ethylamino]butane-1,2,4-triol.
What is the SMILES notation for (2R,3S)-3-[2-[[(2S,3R)-1,3,4-trihydroxybutan-2-yl]amino]ethylamino]butane-1,2,4-triol?
The canonical SMILES for (2R,3S)-3-[2-[[(2S,3R)-1,3,4-trihydroxybutan-2-yl]amino]ethylamino]butane-1,2,4-triol is OC[C@H](NCCN[C@@H](CO)[C@@H](O)CO)[C@@H](O)CO.
What is the InChIKey of (2R,3S)-3-[2-[[(2S,3R)-1,3,4-trihydroxybutan-2-yl]amino]ethylamino]butane-1,2,4-triol?
The InChIKey is TUWZKIHDKNBGSR-XKNYDFJKSA-N. The full InChI is InChI=1S/C10H24N2O6/c13-3-7(9(17)5-15)11-1-2-12-8(4-14)10(18)6-16/h7-18H,1-6H2/t7-,8-,9-,10-/m0/s1.
What are the key properties of (2R,3S)-3-[2-[[(2S,3R)-1,3,4-trihydroxybutan-2-yl]amino]ethylamino]butane-1,2,4-triol?
(2R,3S)-3-[2-[[(2S,3R)-1,3,4-trihydroxybutan-2-yl]amino]ethylamino]butane-1,2,4-triol has a molecular weight of 268.31 g/mol, XLogP of -4.41, 11 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[2-[[(2S,3R)-1,3,4-trihydroxybutan-2-yl]amino]ethylamino]butane-1,2,4-triol is sourced from PubChem (CID 102066006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).