(2S,3R,4S,5R,6S)-2-(4-bromoanilino)-6-methyloxane-3,4,5-triol

C12H16BrNO4 — CID 124775338

IUPAC(2S,3R,4S,5R,6S)-2-(4-bromoanilino)-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@H](Nc2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H16BrNO4/c1-6-9(15)10(16)11(17)12(18-6)14-8-4-2-7(13)3-5-8/h2-6,9-12,14-17H,1H3/t6-,9-,10-,11+,12-/m0/s1
InChIKeyBOGJQGFKEAPGGK-GHIOYOQGSA-N
MW318.17 g/mol
LogP0.69
Rot. Bonds2

About (2S,3R,4S,5R,6S)-2-(4-bromoanilino)-6-methyloxane-3,4,5-triol

(2S,3R,4S,5R,6S)-2-(4-bromoanilino)-6-methyloxane-3,4,5-triol (PubChem CID 124775338) has the molecular formula C12H16BrNO4 and a molecular weight of 318.17 g/mol. Its IUPAC name is (2S,3R,4S,5R,6S)-2-(4-bromoanilino)-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6S)-2-(4-bromoanilino)-6-methyloxane-3,4,5-triol
PubChem CID124775338
Molecular FormulaC12H16BrNO4
Molecular Weight318.17 g/mol
Exact Mass317.03
IUPAC Name(2S,3R,4S,5R,6S)-2-(4-bromoanilino)-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@H](Nc2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H16BrNO4/c1-6-9(15)10(16)11(17)12(18-6)14-8-4-2-7(13)3-5-8/h2-6,9-12,14-17H,1H3/t6-,9-,10-,11+,12-/m0/s1
InChIKeyBOGJQGFKEAPGGK-GHIOYOQGSA-N
XLogP0.69
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S,4S,5S,6R)-2-(4-hydroxyanilino)-6-methyloxane-3,4,5-triol
CID 7300080
(2S,3R,4R,5R,6S)-2-(4-hydroxyanilino)-6-methyloxane-3,4,5-triol
CID 124751187
N-[4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]phenyl]acetamide
CID 7153148
1-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]phenyl]ethanone
CID 98191056
4-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid
CID 124723583
1-[4-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]phenyl]ethanone
CID 7098130
4-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate
CID 7069213
(2R,3R,4S,5R)-2-(4-bromoanilino)-5-(hydroxymethyl)oxolane-3,4-diol
CID 674167
(2S,3S,4R,5R,6R)-2-methyl-6-[4-methyl-3-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]anilino]oxane-3,4,5-triol
CID 162885608
(2S,3S,4S,5R)-2-(4-bromoanilino)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol
CID 1268314
(2R,3R,4R,5R,6S)-2-[(6-amino-10-methylacridin-10-ium-3-yl)amino]-6-methyloxane-3,4,5-triol
CID 14210217
2-nitro-4-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate
CID 7124209

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6S)-2-(4-bromoanilino)-6-methyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6S)-2-(4-bromoanilino)-6-methyloxane-3,4,5-triol (CID 124775338) is (2S,3R,4S,5R,6S)-2-(4-bromoanilino)-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6S)-2-(4-bromoanilino)-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6S)-2-(4-bromoanilino)-6-methyloxane-3,4,5-triol is C[C@@H]1O[C@H](Nc2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6S)-2-(4-bromoanilino)-6-methyloxane-3,4,5-triol?
The InChIKey is BOGJQGFKEAPGGK-GHIOYOQGSA-N. The full InChI is InChI=1S/C12H16BrNO4/c1-6-9(15)10(16)11(17)12(18-6)14-8-4-2-7(13)3-5-8/h2-6,9-12,14-17H,1H3/t6-,9-,10-,11+,12-/m0/s1.
What are the key properties of (2S,3R,4S,5R,6S)-2-(4-bromoanilino)-6-methyloxane-3,4,5-triol?
(2S,3R,4S,5R,6S)-2-(4-bromoanilino)-6-methyloxane-3,4,5-triol has a molecular weight of 318.17 g/mol, XLogP of 0.69, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6S)-2-(4-bromoanilino)-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 124775338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).