(2R,3S,4S,5S,6R)-2-[(2R,3S,4R,5S,6R)-6-(6-aminohexylsulfanyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C18H35NO10S — CID 90672934

IUPAC(2R,3S,4S,5S,6R)-2-[(2R,3S,4R,5S,6R)-6-(6-aminohexylsulfanyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNCCCCCCS[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H35NO10S/c19-5-3-1-2-4-6-30-18-15(26)13(24)16(10(8-21)28-18)29-17-14(25)12(23)11(22)9(7-20)27-17/h9-18,20-26H,1-8,19H2/t9-,10-,11-,12+,13-,14+,15+,16-,17-,18-/m1/s1
InChIKeyGKGRORADKQTFPC-NSSRUHJJSA-N
MW457.54 g/mol
LogP-3.14
Rot. Bonds11

About (2R,3S,4S,5S,6R)-2-[(2R,3S,4R,5S,6R)-6-(6-aminohexylsulfanyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,4S,5S,6R)-2-[(2R,3S,4R,5S,6R)-6-(6-aminohexylsulfanyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 90672934) has the molecular formula C18H35NO10S and a molecular weight of 457.54 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-[(2R,3S,4R,5S,6R)-6-(6-aminohexylsulfanyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-[(2R,3S,4R,5S,6R)-6-(6-aminohexylsulfanyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID90672934
Molecular FormulaC18H35NO10S
Molecular Weight457.54 g/mol
Exact Mass457.20
IUPAC Name(2R,3S,4S,5S,6R)-2-[(2R,3S,4R,5S,6R)-6-(6-aminohexylsulfanyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNCCCCCCS[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H35NO10S/c19-5-3-1-2-4-6-30-18-15(26)13(24)16(10(8-21)28-18)29-17-14(25)12(23)11(22)9(7-20)27-17/h9-18,20-26H,1-8,19H2/t9-,10-,11-,12+,13-,14+,15+,16-,17-,18-/m1/s1
InChIKeyGKGRORADKQTFPC-NSSRUHJJSA-N
XLogP-3.14
TPSA195.32 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500457.54
LogP ≤ 5-3.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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 (2R,3S,4S,5S,6R)-2-[(2R,3S,4R,5S,6R)-6-(6-aminohexylsulfanyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-[(2R,3S,4R,5S,6R)-6-(6-aminohexylsulfanyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 90672934) is (2R,3S,4S,5S,6R)-2-[(2R,3S,4R,5S,6R)-6-(6-aminohexylsulfanyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-[(2R,3S,4R,5S,6R)-6-(6-aminohexylsulfanyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-[(2R,3S,4R,5S,6R)-6-(6-aminohexylsulfanyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is NCCCCCCS[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6R)-2-[(2R,3S,4R,5S,6R)-6-(6-aminohexylsulfanyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is GKGRORADKQTFPC-NSSRUHJJSA-N. The full InChI is InChI=1S/C18H35NO10S/c19-5-3-1-2-4-6-30-18-15(26)13(24)16(10(8-21)28-18)29-17-14(25)12(23)11(22)9(7-20)27-17/h9-18,20-26H,1-8,19H2/t9-,10-,11-,12+,13-,14+,15+,16-,17-,18-/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-[(2R,3S,4R,5S,6R)-6-(6-aminohexylsulfanyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-[(2R,3S,4R,5S,6R)-6-(6-aminohexylsulfanyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 457.54 g/mol, XLogP of -3.14, 11 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-2-[(2R,3S,4R,5S,6R)-6-(6-aminohexylsulfanyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 90672934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).