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

C13H19NO5 — CID 171124323

IUPAC(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-4-(4-methylanilino)oxane-2,3,5-triol
SMILESCc1ccc(N[C@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)cc1
InChIInChI=1S/C13H19NO5/c1-7-2-4-8(5-3-7)14-10-11(16)9(6-15)19-13(18)12(10)17/h2-5,9-18H,6H2,1H3/t9-,10-,11+,12-,13-/m1/s1
InChIKeyIRBQNKMLASMUQQ-UJPOAAIJSA-N
MW269.30 g/mol
LogP-0.79
Rot. Bonds3

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

(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-4-(4-methylanilino)oxane-2,3,5-triol (PubChem CID 171124323) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is (2R,3R,4R,5R,6R)-6-(hydroxymethyl)-4-(4-methylanilino)oxane-2,3,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-4-(4-methylanilino)oxane-2,3,5-triol
PubChem CID171124323
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-4-(4-methylanilino)oxane-2,3,5-triol
SMILESCc1ccc(N[C@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)cc1
InChIInChI=1S/C13H19NO5/c1-7-2-4-8(5-3-7)14-10-11(16)9(6-15)19-13(18)12(10)17/h2-5,9-18H,6H2,1H3/t9-,10-,11+,12-,13-/m1/s1
InChIKeyIRBQNKMLASMUQQ-UJPOAAIJSA-N
XLogP-0.79
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(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,5R)-2-[4-[[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]anilino]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11836445
(3S,5R)-2-(hydroxymethyl)-6-(4-methylanilino)oxyoxane-3,4,5-triol
CID 143888765
N-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]acetamide
CID 70004972
(2S,3S,4R,6S)-6-[4-[[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-2-(hydroxymethyl)oxane-3,4-diol
CID 7308433
(2S,3S,4S,6S)-6-[4-[[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-2-(hydroxymethyl)oxane-3,4-diol
CID 7308431
(2R,3S,5S)-5-[4-[4-[[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]anilino]-2-(hydroxymethyl)oxolan-3-ol
CID 98246477
(3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;toluene
CID 174810204
4-iodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide;4-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
CID 161428676
3-methyl-7-[[(5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 118450104
4-methyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 140782833
3-methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129100316

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6R)-6-(hydroxymethyl)-4-(4-methylanilino)oxane-2,3,5-triol?
The IUPAC name of (2R,3R,4R,5R,6R)-6-(hydroxymethyl)-4-(4-methylanilino)oxane-2,3,5-triol (CID 171124323) is (2R,3R,4R,5R,6R)-6-(hydroxymethyl)-4-(4-methylanilino)oxane-2,3,5-triol.
What is the SMILES notation for (2R,3R,4R,5R,6R)-6-(hydroxymethyl)-4-(4-methylanilino)oxane-2,3,5-triol?
The canonical SMILES for (2R,3R,4R,5R,6R)-6-(hydroxymethyl)-4-(4-methylanilino)oxane-2,3,5-triol is Cc1ccc(N[C@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)cc1.
What is the InChIKey of (2R,3R,4R,5R,6R)-6-(hydroxymethyl)-4-(4-methylanilino)oxane-2,3,5-triol?
The InChIKey is IRBQNKMLASMUQQ-UJPOAAIJSA-N. The full InChI is InChI=1S/C13H19NO5/c1-7-2-4-8(5-3-7)14-10-11(16)9(6-15)19-13(18)12(10)17/h2-5,9-18H,6H2,1H3/t9-,10-,11+,12-,13-/m1/s1.
What are the key properties of (2R,3R,4R,5R,6R)-6-(hydroxymethyl)-4-(4-methylanilino)oxane-2,3,5-triol?
(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-4-(4-methylanilino)oxane-2,3,5-triol has a molecular weight of 269.30 g/mol, XLogP of -0.79, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6R)-6-(hydroxymethyl)-4-(4-methylanilino)oxane-2,3,5-triol is sourced from PubChem (CID 171124323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).