(2R,3R,4S,5S,6S)-2-[(4-chlorophenyl)methylamino]-6-(hydroxymethyl)oxane-3,4,5-triol

C13H18ClNO5 — CID 95166394

IUPAC(2R,3R,4S,5S,6S)-2-[(4-chlorophenyl)methylamino]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@@H]1O[C@@H](NCc2ccc(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H18ClNO5/c14-8-3-1-7(2-4-8)5-15-13-12(19)11(18)10(17)9(6-16)20-13/h1-4,9-13,15-19H,5-6H2/t9-,10+,11-,12+,13+/m0/s1
InChIKeyCZCGQTDVGUBQKO-OBPIAQAESA-N
MW303.74 g/mol
LogP-0.77
Rot. Bonds4

About (2R,3R,4S,5S,6S)-2-[(4-chlorophenyl)methylamino]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6S)-2-[(4-chlorophenyl)methylamino]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 95166394) has the molecular formula C13H18ClNO5 and a molecular weight of 303.74 g/mol. Its IUPAC name is (2R,3R,4S,5S,6S)-2-[(4-chlorophenyl)methylamino]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6S)-2-[(4-chlorophenyl)methylamino]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID95166394
Molecular FormulaC13H18ClNO5
Molecular Weight303.74 g/mol
Exact Mass303.09
IUPAC Name(2R,3R,4S,5S,6S)-2-[(4-chlorophenyl)methylamino]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@@H]1O[C@@H](NCc2ccc(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H18ClNO5/c14-8-3-1-7(2-4-8)5-15-13-12(19)11(18)10(17)9(6-16)20-13/h1-4,9-13,15-19H,5-6H2/t9-,10+,11-,12+,13+/m0/s1
InChIKeyCZCGQTDVGUBQKO-OBPIAQAESA-N
XLogP-0.77
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.74
LogP ≤ 5-0.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4S,5S,6S)-2-[(4-chlorophenyl)methylamino]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3S,4R,5S,6S)-2-(4-chloroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7161461
(2R,3R,4R,5S,6S)-2-(4-chloroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7161460
(2S,3R,4R,5S)-2-(4-chlorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175028100
2-(hydroxymethyl)-6-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]ethylamino]oxane-3,4,5-triol
CID 85428971
(2S,5R)-2-[4-[[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]anilino]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11836445
(2S,3R,4R,5S,6R)-2-(4-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078194
(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
(6R)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143582068
(2S,3R,4R,5R,6S)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6938933
(3R,4R,5R,6R)-3-(benzylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 11565251
(3S,4S,5S,6R)-2-(4-hydroxyanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25250791
(2S,3S,4R,5S,6S)-2-[4,5-dimethyl-2-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 51443483

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6S)-2-[(4-chlorophenyl)methylamino]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6S)-2-[(4-chlorophenyl)methylamino]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 95166394) is (2R,3R,4S,5S,6S)-2-[(4-chlorophenyl)methylamino]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6S)-2-[(4-chlorophenyl)methylamino]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6S)-2-[(4-chlorophenyl)methylamino]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@@H]1O[C@@H](NCc2ccc(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6S)-2-[(4-chlorophenyl)methylamino]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is CZCGQTDVGUBQKO-OBPIAQAESA-N. The full InChI is InChI=1S/C13H18ClNO5/c14-8-3-1-7(2-4-8)5-15-13-12(19)11(18)10(17)9(6-16)20-13/h1-4,9-13,15-19H,5-6H2/t9-,10+,11-,12+,13+/m0/s1.
What are the key properties of (2R,3R,4S,5S,6S)-2-[(4-chlorophenyl)methylamino]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6S)-2-[(4-chlorophenyl)methylamino]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 303.74 g/mol, XLogP of -0.77, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6S)-2-[(4-chlorophenyl)methylamino]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 95166394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).