(3R,4S,5S,6R)-2-(2-aminododecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol

C18H38N2O5 — CID 69461259

IUPAC(3R,4S,5S,6R)-2-(2-aminododecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCC(N)CNC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H38N2O5/c1-2-3-4-5-6-7-8-9-10-13(19)11-20-18-17(24)16(23)15(22)14(12-21)25-18/h13-18,20-24H,2-12,19H2,1H3/t13?,14-,15-,16+,17-,18?/m1/s1
InChIKeyWYRKXNXDYOECID-KIJWCHNMSA-N
MW362.51 g/mol
LogP0.23
Rot. Bonds13

About (3R,4S,5S,6R)-2-(2-aminododecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol

(3R,4S,5S,6R)-2-(2-aminododecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 69461259) has the molecular formula C18H38N2O5 and a molecular weight of 362.51 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-(2-aminododecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-2-(2-aminododecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID69461259
Molecular FormulaC18H38N2O5
Molecular Weight362.51 g/mol
Exact Mass362.28
IUPAC Name(3R,4S,5S,6R)-2-(2-aminododecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCC(N)CNC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H38N2O5/c1-2-3-4-5-6-7-8-9-10-13(19)11-20-18-17(24)16(23)15(22)14(12-21)25-18/h13-18,20-24H,2-12,19H2,1H3/t13?,14-,15-,16+,17-,18?/m1/s1
InChIKeyWYRKXNXDYOECID-KIJWCHNMSA-N
XLogP0.23
TPSA128.20 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 50.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R,6R)-2-[[(1R)-1-aminododecyl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69462812
(3R,4S,5S,6R)-2-(hexadecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 21307606
(3R,4S,5R,6R)-2-(heptylamino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 18656114
(3S,4R,5S,6R)-2-(1-aminododecyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70387872
9-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]octadecanoic acid
CID 54413416
2-heptadecyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 73150554
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-octyloxane-3,4,5-triol
CID 91217926
(3R,4R)-2-(hydroxymethyl)-6-tridecyloxane-3,4,5-triol
CID 158921249
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propylamino]oxane-3,4,5-triol
CID 101202399
N-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecanamide
CID 70985585
2-(hydroxymethyl)-6-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]ethylamino]oxane-3,4,5-triol
CID 85428971
(2R,3S,4S,5S)-2-(hydroxymethyl)-5-undecan-2-yloxolane-3,4-diol
CID 89443137

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2-(2-aminododecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4S,5S,6R)-2-(2-aminododecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 69461259) is (3R,4S,5S,6R)-2-(2-aminododecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5S,6R)-2-(2-aminododecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5S,6R)-2-(2-aminododecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCC(N)CNC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5S,6R)-2-(2-aminododecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is WYRKXNXDYOECID-KIJWCHNMSA-N. The full InChI is InChI=1S/C18H38N2O5/c1-2-3-4-5-6-7-8-9-10-13(19)11-20-18-17(24)16(23)15(22)14(12-21)25-18/h13-18,20-24H,2-12,19H2,1H3/t13?,14-,15-,16+,17-,18?/m1/s1.
What are the key properties of (3R,4S,5S,6R)-2-(2-aminododecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4S,5S,6R)-2-(2-aminododecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 362.51 g/mol, XLogP of 0.23, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-2-(2-aminododecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 69461259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).