(2S,3S,4S,5R)-2-(4-bromoanilino)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol

C12H16BrNO5 — CID 1268314

IUPAC(2S,3S,4S,5R)-2-(4-bromoanilino)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol
SMILESOC[C@@H](O)[C@H]1O[C@H](Nc2ccc(Br)cc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H16BrNO5/c13-6-1-3-7(4-2-6)14-12-10(18)9(17)11(19-12)8(16)5-15/h1-4,8-12,14-18H,5H2/t8-,9+,10+,11-,12+/m1/s1
InChIKeyDMJLINCGGJWZRU-IIRVCBMXSA-N
MW334.17 g/mol
LogP-0.34
Rot. Bonds4

About (2S,3S,4S,5R)-2-(4-bromoanilino)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol

(2S,3S,4S,5R)-2-(4-bromoanilino)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol (PubChem CID 1268314) has the molecular formula C12H16BrNO5 and a molecular weight of 334.17 g/mol. Its IUPAC name is (2S,3S,4S,5R)-2-(4-bromoanilino)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,5R)-2-(4-bromoanilino)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol
PubChem CID1268314
Molecular FormulaC12H16BrNO5
Molecular Weight334.17 g/mol
Exact Mass333.02
IUPAC Name(2S,3S,4S,5R)-2-(4-bromoanilino)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol
SMILESOC[C@@H](O)[C@H]1O[C@H](Nc2ccc(Br)cc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H16BrNO5/c13-6-1-3-7(4-2-6)14-12-10(18)9(17)11(19-12)8(16)5-15/h1-4,8-12,14-18H,5H2/t8-,9+,10+,11-,12+/m1/s1
InChIKeyDMJLINCGGJWZRU-IIRVCBMXSA-N
XLogP-0.34
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 5-0.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4S,5R)-2-(4-bromoanilino)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(4-bromoanilino)-5-(hydroxymethyl)oxolane-3,4-diol
CID 674167
(2S,3S,4S,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(3-nitroanilino)oxolane-3,4-diol
CID 7231161
(2S,3R,4S,5R,6S)-2-(4-bromoanilino)-6-methyloxane-3,4,5-triol
CID 124775338
2-(1,2-dihydroxyethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol
CID 2848789
(2R,3S,4R,5S)-2-(1,2-dihydroxyethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol
CID 22524556
(2S,3S,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol
CID 7441609
(3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol
CID 15560232
(2R,3R,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol
CID 53249955
(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
(2R,3S,4S,5S,6S)-6-[(1R)-1,2-dihydroxyethyl]oxane-2,3,4,5-tetrol
CID 25323127
(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]oxane-2,3,4,5-tetrol
CID 21120523
(3R,4R,5S)-2-(dibenzylamino)sulfanyl-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol
CID 90975442

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-2-(4-bromoanilino)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol?
The IUPAC name of (2S,3S,4S,5R)-2-(4-bromoanilino)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol (CID 1268314) is (2S,3S,4S,5R)-2-(4-bromoanilino)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4S,5R)-2-(4-bromoanilino)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4S,5R)-2-(4-bromoanilino)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol is OC[C@@H](O)[C@H]1O[C@H](Nc2ccc(Br)cc2)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-2-(4-bromoanilino)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol?
The InChIKey is DMJLINCGGJWZRU-IIRVCBMXSA-N. The full InChI is InChI=1S/C12H16BrNO5/c13-6-1-3-7(4-2-6)14-12-10(18)9(17)11(19-12)8(16)5-15/h1-4,8-12,14-18H,5H2/t8-,9+,10+,11-,12+/m1/s1.
What are the key properties of (2S,3S,4S,5R)-2-(4-bromoanilino)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol?
(2S,3S,4S,5R)-2-(4-bromoanilino)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol has a molecular weight of 334.17 g/mol, XLogP of -0.34, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-2-(4-bromoanilino)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol is sourced from PubChem (CID 1268314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).