(2R)-2-methyl-6-[3-[[(6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]anilino]oxane-3,4,5-triol

C18H28N2O8 — CID 86579592

IUPAC(2R)-2-methyl-6-[3-[[(6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]anilino]oxane-3,4,5-triol
SMILESC[C@@H]1OC(Nc2cccc(NC3O[C@H](C)C(O)C(O)C3O)c2)C(O)C(O)C1O
InChIInChI=1S/C18H28N2O8/c1-7-11(21)13(23)15(25)17(27-7)19-9-4-3-5-10(6-9)20-18-16(26)14(24)12(22)8(2)28-18/h3-8,11-26H,1-2H3/t7-,8+,11?,12?,13?,14?,15?,16?,17?,18?
InChIKeyFXFMIYILODHYSE-UNBKHGJOSA-N
MW400.43 g/mol
LogP-1.83
Rot. Bonds4

About (2R)-2-methyl-6-[3-[[(6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]anilino]oxane-3,4,5-triol

(2R)-2-methyl-6-[3-[[(6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]anilino]oxane-3,4,5-triol (PubChem CID 86579592) has the molecular formula C18H28N2O8 and a molecular weight of 400.43 g/mol. Its IUPAC name is (2R)-2-methyl-6-[3-[[(6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]anilino]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R)-2-methyl-6-[3-[[(6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]anilino]oxane-3,4,5-triol
PubChem CID86579592
Molecular FormulaC18H28N2O8
Molecular Weight400.43 g/mol
Exact Mass400.18
IUPAC Name(2R)-2-methyl-6-[3-[[(6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]anilino]oxane-3,4,5-triol
SMILESC[C@@H]1OC(Nc2cccc(NC3O[C@H](C)C(O)C(O)C3O)c2)C(O)C(O)C1O
InChIInChI=1S/C18H28N2O8/c1-7-11(21)13(23)15(25)17(27-7)19-9-4-3-5-10(6-9)20-18-16(26)14(24)12(22)8(2)28-18/h3-8,11-26H,1-2H3/t7-,8+,11?,12?,13?,14?,15?,16?,17?,18?
InChIKeyFXFMIYILODHYSE-UNBKHGJOSA-N
XLogP-1.83
TPSA163.90 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.43
LogP ≤ 5-1.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-methyl-6-[3-[[(6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]anilino]oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4R,5R)-2-Methyl-6-(4-phenylazo-phenylamino)-tetrahydro-pyran-3,4,5-triol
CID 16410515
(3R,4S)-6-(4-Phenylazo-phenylamino)-tetrahydro-pyran-3,4-diol
CID 16682719
6-deoxy-N-[4-(phenyldiazenyl)phenyl]-alpha-L-mannopyranosylamine
CID 2849165
(2R,3S,4S,5S)-2-Hydroxymethyl-6-(4-phenylazo-phenylamino)-tetrahydro-pyran-3,4,5-triol
CID 16410464
N-[2,5-bis(acetylamino)phenyl]pentopyranosylamine
CID 2848948
N-(4-Methylphenyl)hexopyranosylamine
CID 275780
Stibamine Glucoside
CID 23677988
(2R,3S,4R,5R)-2-anilinooxane-3,4,5-triol
CID 127038199
(2R,3R,4S,5S)-2-anilinooxane-3,4,5-triol
CID 127038547
(2S,3S,4R,5R)-2-anilinooxane-3,4,5-triol
CID 127042599
N-D-Glucosylarylamine
CID 439919
N-(4-Tolyl)-D-glucosylamine
CID 193651

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-6-[3-[[(6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]anilino]oxane-3,4,5-triol?
The IUPAC name of (2R)-2-methyl-6-[3-[[(6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]anilino]oxane-3,4,5-triol (CID 86579592) is (2R)-2-methyl-6-[3-[[(6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]anilino]oxane-3,4,5-triol.
What is the SMILES notation for (2R)-2-methyl-6-[3-[[(6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]anilino]oxane-3,4,5-triol?
The canonical SMILES for (2R)-2-methyl-6-[3-[[(6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]anilino]oxane-3,4,5-triol is C[C@@H]1OC(Nc2cccc(NC3O[C@H](C)C(O)C(O)C3O)c2)C(O)C(O)C1O.
What is the InChIKey of (2R)-2-methyl-6-[3-[[(6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]anilino]oxane-3,4,5-triol?
The InChIKey is FXFMIYILODHYSE-UNBKHGJOSA-N. The full InChI is InChI=1S/C18H28N2O8/c1-7-11(21)13(23)15(25)17(27-7)19-9-4-3-5-10(6-9)20-18-16(26)14(24)12(22)8(2)28-18/h3-8,11-26H,1-2H3/t7-,8+,11?,12?,13?,14?,15?,16?,17?,18?.
What are the key properties of (2R)-2-methyl-6-[3-[[(6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]anilino]oxane-3,4,5-triol?
(2R)-2-methyl-6-[3-[[(6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]anilino]oxane-3,4,5-triol has a molecular weight of 400.43 g/mol, XLogP of -1.83, 4 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-6-[3-[[(6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]anilino]oxane-3,4,5-triol is sourced from PubChem (CID 86579592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).