(2S,3S,4S,6S)-6-[4-[[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-2-(hydroxymethyl)oxane-3,4-diol

C18H28N2O8 — CID 7308431

IUPAC(2S,3S,4S,6S)-6-[4-[[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-2-(hydroxymethyl)oxane-3,4-diol
SMILESOC[C@@H]1O[C@H](Nc2ccc(N[C@@H]3C[C@H](O)[C@H](O)[C@H](CO)O3)cc2)C[C@H](O)[C@@H]1O
InChIInChI=1S/C18H28N2O8/c21-7-13-17(25)11(23)5-15(27-13)19-9-1-2-10(4-3-9)20-16-6-12(24)18(26)14(8-22)28-16/h1-4,11-26H,5-8H2/t11-,12-,13-,14-,15-,16-,17-,18-/m0/s1
InChIKeyQFRBQKYFEZXLBW-BPSYLLEZSA-N
MW400.43 g/mol
LogP-1.83
Rot. Bonds6

About (2S,3S,4S,6S)-6-[4-[[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-2-(hydroxymethyl)oxane-3,4-diol

(2S,3S,4S,6S)-6-[4-[[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 7308431) has the molecular formula C18H28N2O8 and a molecular weight of 400.43 g/mol. Its IUPAC name is (2S,3S,4S,6S)-6-[4-[[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,6S)-6-[4-[[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID7308431
Molecular FormulaC18H28N2O8
Molecular Weight400.43 g/mol
Exact Mass400.18
IUPAC Name(2S,3S,4S,6S)-6-[4-[[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-2-(hydroxymethyl)oxane-3,4-diol
SMILESOC[C@@H]1O[C@H](Nc2ccc(N[C@@H]3C[C@H](O)[C@H](O)[C@H](CO)O3)cc2)C[C@H](O)[C@@H]1O
InChIInChI=1S/C18H28N2O8/c21-7-13-17(25)11(23)5-15(27-13)19-9-1-2-10(4-3-9)20-16-6-12(24)18(26)14(8-22)28-16/h1-4,11-26H,5-8H2/t11-,12-,13-,14-,15-,16-,17-,18-/m0/s1
InChIKeyQFRBQKYFEZXLBW-BPSYLLEZSA-N
XLogP-1.83
TPSA163.90 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds6
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 (2S,3S,4S,6S)-6-[4-[[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-2-(hydroxymethyl)oxane-3,4-diol with MolForge

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Related Compounds

(2S,3S,4R,6S)-6-[4-[[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-2-(hydroxymethyl)oxane-3,4-diol
CID 7308433
(2R,3S,5S)-5-[4-[4-[[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]anilino]-2-(hydroxymethyl)oxolan-3-ol
CID 98246477
(2R,3S,5R)-5-anilino-2-(hydroxymethyl)oxolan-3-ol
CID 1126499
(2S,5R)-2-[4-[[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]anilino]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11836445
(2R,3S,4R,6R)-2-(hydroxymethyl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-3,4-diol
CID 70673677
(5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 70641511
(2R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 7057906
(2R,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 148934060
(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]anilino]oxane-3,4,5-triol
CID 124766547
(3S,4S,5S,6R)-2-(4-hydroxyanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25250791
(2R,3R,4S,5R)-2-(4-bromoanilino)-5-(hydroxymethyl)oxolane-3,4-diol
CID 674167
2-(hydroxymethyl)-5-[3-[hydroxy(oxido)amino]-4-methylanilino]oxolan-3-ol
CID 163137734

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,6S)-6-[4-[[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2S,3S,4S,6S)-6-[4-[[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-2-(hydroxymethyl)oxane-3,4-diol (CID 7308431) is (2S,3S,4S,6S)-6-[4-[[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2S,3S,4S,6S)-6-[4-[[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2S,3S,4S,6S)-6-[4-[[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-2-(hydroxymethyl)oxane-3,4-diol is OC[C@@H]1O[C@H](Nc2ccc(N[C@@H]3C[C@H](O)[C@H](O)[C@H](CO)O3)cc2)C[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,6S)-6-[4-[[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is QFRBQKYFEZXLBW-BPSYLLEZSA-N. The full InChI is InChI=1S/C18H28N2O8/c21-7-13-17(25)11(23)5-15(27-13)19-9-1-2-10(4-3-9)20-16-6-12(24)18(26)14(8-22)28-16/h1-4,11-26H,5-8H2/t11-,12-,13-,14-,15-,16-,17-,18-/m0/s1.
What are the key properties of (2S,3S,4S,6S)-6-[4-[[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-2-(hydroxymethyl)oxane-3,4-diol?
(2S,3S,4S,6S)-6-[4-[[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 400.43 g/mol, XLogP of -1.83, 6 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,6S)-6-[4-[[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 7308431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).