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

C18H35NO10S — CID 90672935

IUPAC(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-2-(6-aminohexylsulfanyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNCCCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
InChIInChI=1S/C18H35NO10S/c19-5-3-1-2-4-6-30-18-15(26)16(12(23)10(8-21)28-18)29-17-14(25)13(24)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
InChIKeyAWTMTXLLCRSBQZ-KPHUVODXSA-N
MW457.54 g/mol
LogP-3.14
Rot. Bonds11

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

(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-2-(6-aminohexylsulfanyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 90672935) 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,4S,5R,6R)-2-(6-aminohexylsulfanyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-2-(6-aminohexylsulfanyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID90672935
Molecular FormulaC18H35NO10S
Molecular Weight457.54 g/mol
Exact Mass457.20
IUPAC Name(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-2-(6-aminohexylsulfanyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNCCCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
InChIInChI=1S/C18H35NO10S/c19-5-3-1-2-4-6-30-18-15(26)16(12(23)10(8-21)28-18)29-17-14(25)13(24)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
InChIKeyAWTMTXLLCRSBQZ-KPHUVODXSA-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,4S,5R,6R)-2-(6-aminohexylsulfanyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-2-(6-aminohexylsulfanyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 90672935) is (2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-2-(6-aminohexylsulfanyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-2-(6-aminohexylsulfanyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-2-(6-aminohexylsulfanyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is NCCCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-2-(6-aminohexylsulfanyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is AWTMTXLLCRSBQZ-KPHUVODXSA-N. The full InChI is InChI=1S/C18H35NO10S/c19-5-3-1-2-4-6-30-18-15(26)16(12(23)10(8-21)28-18)29-17-14(25)13(24)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,4S,5R,6R)-2-(6-aminohexylsulfanyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-2-(6-aminohexylsulfanyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-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,4S,5R,6R)-2-(6-aminohexylsulfanyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 90672935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).