(2R,3S,4R,5R,6R)-5-amino-6-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-2-(hydroxymethyl)oxane-3,4-diol

C26H53NO6S — CID 71696309

IUPAC(2R,3S,4R,5R,6R)-5-amino-6-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-2-(hydroxymethyl)oxane-3,4-diol
SMILESCCCCCCCCCCCCCCCCOC[C@H](CS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)OC
InChIInChI=1S/C26H53NO6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32-19-21(31-2)20-34-26-23(27)25(30)24(29)22(18-28)33-26/h21-26,28-30H,3-20,27H2,1-2H3/t21-,22-,23-,24-,25-,26-/m1/s1
InChIKeyPIIIPLXPZLAYKM-KNWPELBISA-N
MW507.78 g/mol
LogP4.00
Rot. Bonds22

About (2R,3S,4R,5R,6R)-5-amino-6-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-2-(hydroxymethyl)oxane-3,4-diol

(2R,3S,4R,5R,6R)-5-amino-6-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 71696309) has the molecular formula C26H53NO6S and a molecular weight of 507.78 g/mol. Its IUPAC name is (2R,3S,4R,5R,6R)-5-amino-6-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6R)-5-amino-6-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID71696309
Molecular FormulaC26H53NO6S
Molecular Weight507.78 g/mol
Exact Mass507.36
IUPAC Name(2R,3S,4R,5R,6R)-5-amino-6-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-2-(hydroxymethyl)oxane-3,4-diol
SMILESCCCCCCCCCCCCCCCCOC[C@H](CS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)OC
InChIInChI=1S/C26H53NO6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32-19-21(31-2)20-34-26-23(27)25(30)24(29)22(18-28)33-26/h21-26,28-30H,3-20,27H2,1-2H3/t21-,22-,23-,24-,25-,26-/m1/s1
InChIKeyPIIIPLXPZLAYKM-KNWPELBISA-N
XLogP4.00
TPSA114.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.78
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5S,6S)-5-amino-6-hexylsulfanyl-2-(hydroxymethyl)oxane-3,4-diol
CID 70264169
(2S,3R,5R)-2-(3-hexadecoxy-2-methoxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71241838
(2R,3R,4R,5R)-5-amino-6-ethylsulfanyl-2-(hydroxymethyl)oxane-3,4-diol
CID 130874585
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octoxyethylamino)sulfanyloxane-3,4,5-triol
CID 87892363
(2R,3S,4S,5S)-2-(hydroxymethyl)-5-(octoxymethyl)oxolane-3,4-diol
CID 22213643
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-nonylsulfanyloxane-3,4,5-triol
CID 125463194
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecylsulfanyloxane-3,4,5-triol
CID 10623374
(3R,4S,5S,6R)-2-decylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67114130
N-[(2R,3R,4R,5S,6R)-2-[(2S)-3-hexadecoxy-2-methoxypropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 10768639
(2S,3R,4S,5R,6R)-2-(3-decoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57201077
(2S,3R,4S,5R,6R)-2-(3-heptoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57001964
(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6S)-6-[1,3-di(tetradecoxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 68537766

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6R)-5-amino-6-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R,6R)-5-amino-6-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-2-(hydroxymethyl)oxane-3,4-diol (CID 71696309) is (2R,3S,4R,5R,6R)-5-amino-6-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R,6R)-5-amino-6-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R,6R)-5-amino-6-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-2-(hydroxymethyl)oxane-3,4-diol is CCCCCCCCCCCCCCCCOC[C@H](CS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)OC.
What is the InChIKey of (2R,3S,4R,5R,6R)-5-amino-6-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is PIIIPLXPZLAYKM-KNWPELBISA-N. The full InChI is InChI=1S/C26H53NO6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32-19-21(31-2)20-34-26-23(27)25(30)24(29)22(18-28)33-26/h21-26,28-30H,3-20,27H2,1-2H3/t21-,22-,23-,24-,25-,26-/m1/s1.
What are the key properties of (2R,3S,4R,5R,6R)-5-amino-6-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-2-(hydroxymethyl)oxane-3,4-diol?
(2R,3S,4R,5R,6R)-5-amino-6-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 507.78 g/mol, XLogP of 4.00, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6R)-5-amino-6-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 71696309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).