(3R,4R,5S,6R)-3-(8-deuteriooctylamino)-6-(hydroxymethyl)oxane-2,4,5-triol

C14H29NO5 — CID 141028994

IUPAC(3R,4R,5S,6R)-3-(8-deuteriooctylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
SMILES[2H]CCCCCCCCN[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O
InChIInChI=1S/C14H29NO5/c1-2-3-4-5-6-7-8-15-11-13(18)12(17)10(9-16)20-14(11)19/h10-19H,2-9H2,1H3/t10-,11-,12-,13-,14?/m1/s1/i1D
InChIKeySLOKJLOOUPQTLF-WZUNGQEJSA-N
MW292.39 g/mol
LogP1.10
Rot. Bonds9

About (3R,4R,5S,6R)-3-(8-deuteriooctylamino)-6-(hydroxymethyl)oxane-2,4,5-triol

(3R,4R,5S,6R)-3-(8-deuteriooctylamino)-6-(hydroxymethyl)oxane-2,4,5-triol (PubChem CID 141028994) has the molecular formula C14H29NO5 and a molecular weight of 292.39 g/mol. Its IUPAC name is (3R,4R,5S,6R)-3-(8-deuteriooctylamino)-6-(hydroxymethyl)oxane-2,4,5-triol.

Molecular Properties

Compound Name(3R,4R,5S,6R)-3-(8-deuteriooctylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
PubChem CID141028994
Molecular FormulaC14H29NO5
Molecular Weight292.39 g/mol
Exact Mass292.21
IUPAC Name(3R,4R,5S,6R)-3-(8-deuteriooctylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
SMILES[2H]CCCCCCCCN[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O
InChIInChI=1S/C14H29NO5/c1-2-3-4-5-6-7-8-15-11-13(18)12(17)10(9-16)20-14(11)19/h10-19H,2-9H2,1H3/t10-,11-,12-,13-,14?/m1/s1/i1D
InChIKeySLOKJLOOUPQTLF-WZUNGQEJSA-N
XLogP1.10
TPSA102.00 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity254

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 51.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-3-(8-deuteriooctylamino)-6-(hydroxymethyl)oxane-2,4,5-triol?
The IUPAC name of (3R,4R,5S,6R)-3-(8-deuteriooctylamino)-6-(hydroxymethyl)oxane-2,4,5-triol (CID 141028994) is (3R,4R,5S,6R)-3-(8-deuteriooctylamino)-6-(hydroxymethyl)oxane-2,4,5-triol.
What is the SMILES notation for (3R,4R,5S,6R)-3-(8-deuteriooctylamino)-6-(hydroxymethyl)oxane-2,4,5-triol?
The canonical SMILES for (3R,4R,5S,6R)-3-(8-deuteriooctylamino)-6-(hydroxymethyl)oxane-2,4,5-triol is [2H]CCCCCCCCN[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O.
What is the InChIKey of (3R,4R,5S,6R)-3-(8-deuteriooctylamino)-6-(hydroxymethyl)oxane-2,4,5-triol?
The InChIKey is SLOKJLOOUPQTLF-WZUNGQEJSA-N. The full InChI is InChI=1S/C14H29NO5/c1-2-3-4-5-6-7-8-15-11-13(18)12(17)10(9-16)20-14(11)19/h10-19H,2-9H2,1H3/t10-,11-,12-,13-,14?/m1/s1/i1D.
What are the key properties of (3R,4R,5S,6R)-3-(8-deuteriooctylamino)-6-(hydroxymethyl)oxane-2,4,5-triol?
(3R,4R,5S,6R)-3-(8-deuteriooctylamino)-6-(hydroxymethyl)oxane-2,4,5-triol has a molecular weight of 292.39 g/mol, XLogP of 1.10, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R)-3-(8-deuteriooctylamino)-6-(hydroxymethyl)oxane-2,4,5-triol is sourced from PubChem (CID 141028994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).