(3S,4S,5S,6R)-2-(4-hydroxyanilino)-6-(hydroxymethyl)oxane-3,4,5-triol

C12H17NO6 — CID 25250791

IUPAC(3S,4S,5S,6R)-2-(4-hydroxyanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1OC(Nc2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H17NO6/c14-5-8-9(16)10(17)11(18)12(19-8)13-6-1-3-7(15)4-2-6/h1-4,8-18H,5H2/t8-,9-,10+,11+,12?/m1/s1
InChIKeyHQAGAMCTXDPMTR-IKQSSVLVSA-N
MW271.27 g/mol
LogP-1.40
Rot. Bonds3

About (3S,4S,5S,6R)-2-(4-hydroxyanilino)-6-(hydroxymethyl)oxane-3,4,5-triol

(3S,4S,5S,6R)-2-(4-hydroxyanilino)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 25250791) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is (3S,4S,5S,6R)-2-(4-hydroxyanilino)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,4S,5S,6R)-2-(4-hydroxyanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID25250791
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name(3S,4S,5S,6R)-2-(4-hydroxyanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1OC(Nc2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H17NO6/c14-5-8-9(16)10(17)11(18)12(19-8)13-6-1-3-7(15)4-2-6/h1-4,8-18H,5H2/t8-,9-,10+,11+,12?/m1/s1
InChIKeyHQAGAMCTXDPMTR-IKQSSVLVSA-N
XLogP-1.40
TPSA122.41 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.27
LogP ≤ 5-1.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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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
(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
(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
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)anilino]oxane-3,4,5-triol
CID 7123854

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,6R)-2-(4-hydroxyanilino)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3S,4S,5S,6R)-2-(4-hydroxyanilino)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 25250791) is (3S,4S,5S,6R)-2-(4-hydroxyanilino)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3S,4S,5S,6R)-2-(4-hydroxyanilino)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3S,4S,5S,6R)-2-(4-hydroxyanilino)-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1OC(Nc2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4S,5S,6R)-2-(4-hydroxyanilino)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is HQAGAMCTXDPMTR-IKQSSVLVSA-N. The full InChI is InChI=1S/C12H17NO6/c14-5-8-9(16)10(17)11(18)12(19-8)13-6-1-3-7(15)4-2-6/h1-4,8-18H,5H2/t8-,9-,10+,11+,12?/m1/s1.
What are the key properties of (3S,4S,5S,6R)-2-(4-hydroxyanilino)-6-(hydroxymethyl)oxane-3,4,5-triol?
(3S,4S,5S,6R)-2-(4-hydroxyanilino)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 271.27 g/mol, XLogP of -1.40, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S,6R)-2-(4-hydroxyanilino)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 25250791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).