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

C22H45NO5 — CID 21307606

IUPAC(3R,4S,5S,6R)-2-(hexadecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCNC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H45NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-22-21(27)20(26)19(25)18(17-24)28-22/h18-27H,2-17H2,1H3/t18-,19-,20+,21-,22?/m1/s1
InChIKeySYUBNBITHGKZMU-VEIQOZLZSA-N
MW403.60 g/mol
LogP2.86
Rot. Bonds17

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

(3R,4S,5S,6R)-2-(hexadecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 21307606) has the molecular formula C22H45NO5 and a molecular weight of 403.60 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-(hexadecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-2-(hexadecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID21307606
Molecular FormulaC22H45NO5
Molecular Weight403.60 g/mol
Exact Mass403.33
IUPAC Name(3R,4S,5S,6R)-2-(hexadecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCNC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H45NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-22-21(27)20(26)19(25)18(17-24)28-22/h18-27H,2-17H2,1H3/t18-,19-,20+,21-,22?/m1/s1
InChIKeySYUBNBITHGKZMU-VEIQOZLZSA-N
XLogP2.86
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.60
LogP ≤ 52.86
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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Related Compounds

(3R,4S,5R,6R)-2-(heptylamino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 18656114
2-(hydroxymethyl)-6-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]ethylamino]oxane-3,4,5-triol
CID 85428971
(3R,4S,5S,6R)-2-(2-aminododecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69461259
(3R,4R,5S,6R)-3-(hexylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 140974837
(2R,3R,4S,5R,6R)-2-[[(1R)-1-aminododecyl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69462812
N-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecanamide
CID 70985585
(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
2-heptadecyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 73150554
N-[2-(butylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 167176103
N-hexyl-2-hydroxy-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 134517851
copper;(2S,3R,4S,5S,6S)-2-(hydroxymethyl)-6-[2-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]ethylamino]oxane-3,4,5-triol;piperazine;tin(4+);dichloride;hydrate
CID 77050720

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2-(hexadecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4S,5S,6R)-2-(hexadecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 21307606) is (3R,4S,5S,6R)-2-(hexadecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5S,6R)-2-(hexadecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5S,6R)-2-(hexadecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCCCCNC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5S,6R)-2-(hexadecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is SYUBNBITHGKZMU-VEIQOZLZSA-N. The full InChI is InChI=1S/C22H45NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-22-21(27)20(26)19(25)18(17-24)28-22/h18-27H,2-17H2,1H3/t18-,19-,20+,21-,22?/m1/s1.
What are the key properties of (3R,4S,5S,6R)-2-(hexadecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4S,5S,6R)-2-(hexadecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 403.60 g/mol, XLogP of 2.86, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-2-(hexadecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 21307606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).