(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

C24H32N2O10 — CID 124766547

IUPAC(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
SMILESOC[C@@H]1O[C@H](Nc2ccc(-c3ccc(N[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)cc3)cc2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H32N2O10/c27-9-15-17(29)19(31)21(33)23(35-15)25-13-5-1-11(2-6-13)12-3-7-14(8-4-12)26-24-22(34)20(32)18(30)16(10-28)36-24/h1-8,15-34H,9-10H2/t15-,16+,17-,18-,19+,20-,21+,22-,23-,24+/m0/s1
InChIKeyHBUDWTMCWLIJIL-UWMLGOOESA-N
MW508.52 g/mol
LogP-2.22
Rot. Bonds7

About (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

(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 (PubChem CID 124766547) has the molecular formula C24H32N2O10 and a molecular weight of 508.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124766547
Molecular FormulaC24H32N2O10
Molecular Weight508.52 g/mol
Exact Mass508.21
IUPAC Name(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
SMILESOC[C@@H]1O[C@H](Nc2ccc(-c3ccc(N[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)cc3)cc2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H32N2O10/c27-9-15-17(29)19(31)21(33)23(35-15)25-13-5-1-11(2-6-13)12-3-7-14(8-4-12)26-24-22(34)20(32)18(30)16(10-28)36-24/h1-8,15-34H,9-10H2/t15-,16+,17-,18-,19+,20-,21+,22-,23-,24+/m0/s1
InChIKeyHBUDWTMCWLIJIL-UWMLGOOESA-N
XLogP-2.22
TPSA204.36 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500508.52
LogP ≤ 5-2.22
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Related Compounds

(2S,5R)-2-[4-[[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]anilino]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11836445
(3S,4S,5S,6R)-2-(4-hydroxyanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25250791
(2S,3S,4R,5S,6S)-2-(4-chloroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7161461
2-(4-aminoanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89146864
(2R,3R,4R,5S,6S)-2-(4-chloroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7161460
(2S,3R,4R,5R,6S)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6938933
(6R)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143582068
(2R,3R,4S,5R)-2-(4-bromoanilino)-5-(hydroxymethyl)oxolane-3,4-diol
CID 674167
1-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]ethanone
CID 655527
4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide
CID 23424116
CID 131884369
CID 131884369
methyl 3-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]benzoate
CID 67111358

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is OC[C@@H]1O[C@H](Nc2ccc(-c3ccc(N[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)cc3)cc2)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is HBUDWTMCWLIJIL-UWMLGOOESA-N. The full InChI is InChI=1S/C24H32N2O10/c27-9-15-17(29)19(31)21(33)23(35-15)25-13-5-1-11(2-6-13)12-3-7-14(8-4-12)26-24-22(34)20(32)18(30)16(10-28)36-24/h1-8,15-34H,9-10H2/t15-,16+,17-,18-,19+,20-,21+,22-,23-,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 508.52 g/mol, XLogP of -2.22, 7 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124766547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).