6-[2-benzylsulfanyl-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol

C20H31NO7S — CID 131856228

IUPAC6-[2-benzylsulfanyl-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol
SMILESCNC1C(OC2C(SCc3ccccc3)OC(C)C2CO)OC(CO)C(O)C1O
InChIInChI=1S/C20H31NO7S/c1-11-13(8-22)18(20(26-11)29-10-12-6-4-3-5-7-12)28-19-15(21-2)17(25)16(24)14(9-23)27-19/h3-7,11,13-25H,8-10H2,1-2H3
InChIKeyLQGDUEHYBMTUKZ-UHFFFAOYSA-N
MW429.54 g/mol
LogP-0.31
Rot. Bonds8

About 6-[2-benzylsulfanyl-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol

6-[2-benzylsulfanyl-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol (PubChem CID 131856228) has the molecular formula C20H31NO7S and a molecular weight of 429.54 g/mol. Its IUPAC name is 6-[2-benzylsulfanyl-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol.

Molecular Properties

Compound Name6-[2-benzylsulfanyl-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol
PubChem CID131856228
Molecular FormulaC20H31NO7S
Molecular Weight429.54 g/mol
Exact Mass429.18
IUPAC Name6-[2-benzylsulfanyl-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol
SMILESCNC1C(OC2C(SCc3ccccc3)OC(C)C2CO)OC(CO)C(O)C1O
InChIInChI=1S/C20H31NO7S/c1-11-13(8-22)18(20(26-11)29-10-12-6-4-3-5-7-12)28-19-15(21-2)17(25)16(24)14(9-23)27-19/h3-7,11,13-25H,8-10H2,1-2H3
InChIKeyLQGDUEHYBMTUKZ-UHFFFAOYSA-N
XLogP-0.31
TPSA120.64 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 5-0.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[2-benzylsulfanyl-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol?
The IUPAC name of 6-[2-benzylsulfanyl-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol (CID 131856228) is 6-[2-benzylsulfanyl-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol.
What is the SMILES notation for 6-[2-benzylsulfanyl-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol?
The canonical SMILES for 6-[2-benzylsulfanyl-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol is CNC1C(OC2C(SCc3ccccc3)OC(C)C2CO)OC(CO)C(O)C1O.
What is the InChIKey of 6-[2-benzylsulfanyl-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol?
The InChIKey is LQGDUEHYBMTUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO7S/c1-11-13(8-22)18(20(26-11)29-10-12-6-4-3-5-7-12)28-19-15(21-2)17(25)16(24)14(9-23)27-19/h3-7,11,13-25H,8-10H2,1-2H3.
What are the key properties of 6-[2-benzylsulfanyl-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol?
6-[2-benzylsulfanyl-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol has a molecular weight of 429.54 g/mol, XLogP of -0.31, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-benzylsulfanyl-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol is sourced from PubChem (CID 131856228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).