(2R,3S,4S,5R,6R)-2-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]oxan-2-yl]oxyoxane-3,4,5-triol

C20H40N2O11 — CID 101040441

IUPAC(2R,3S,4S,5R,6R)-2-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]oxan-2-yl]oxyoxane-3,4,5-triol
SMILESCC[C@@H](CO)NC[C@H]1O[C@H](O[C@H]2O[C@H](CN[C@@H](CC)CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H40N2O11/c1-3-9(7-23)21-5-11-13(25)15(27)17(29)19(31-11)33-20-18(30)16(28)14(26)12(32-20)6-22-10(4-2)8-24/h9-30H,3-8H2,1-2H3/t9-,10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1
InChIKeyABMAWNIGJCDXLK-PEZHXZSJSA-N
MW484.54 g/mol
LogP-4.66
Rot. Bonds12

About (2R,3S,4S,5R,6R)-2-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]oxan-2-yl]oxyoxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]oxan-2-yl]oxyoxane-3,4,5-triol (PubChem CID 101040441) has the molecular formula C20H40N2O11 and a molecular weight of 484.54 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]oxan-2-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]oxan-2-yl]oxyoxane-3,4,5-triol
PubChem CID101040441
Molecular FormulaC20H40N2O11
Molecular Weight484.54 g/mol
Exact Mass484.26
IUPAC Name(2R,3S,4S,5R,6R)-2-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]oxan-2-yl]oxyoxane-3,4,5-triol
SMILESCC[C@@H](CO)NC[C@H]1O[C@H](O[C@H]2O[C@H](CN[C@@H](CC)CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H40N2O11/c1-3-9(7-23)21-5-11-13(25)15(27)17(29)19(31-11)33-20-18(30)16(28)14(26)12(32-20)6-22-10(4-2)8-24/h9-30H,3-8H2,1-2H3/t9-,10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1
InChIKeyABMAWNIGJCDXLK-PEZHXZSJSA-N
XLogP-4.66
TPSA213.59 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500484.54
LogP ≤ 5-4.66
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Analyze (2R,3S,4S,5R,6R)-2-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]oxan-2-yl]oxyoxane-3,4,5-triol with MolForge

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Related Compounds

(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044
(3R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 71034150
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522
(2S,3S,4R,5R)-2-[(butan-2-ylamino)methyl]-5-cyclohexyloxyoxolane-3,4-diol
CID 54051232
1,1-diethoxyethane;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118873055
(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154452066
2-tridecyl-N-[[(3S,4S,6S)-3,4,5-trihydroxy-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-[(2-tridecylpentadecanoylamino)methyl]oxan-2-yl]oxyoxan-2-yl]methyl]pentadecanamide
CID 89078644
2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122533642

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]oxan-2-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]oxan-2-yl]oxyoxane-3,4,5-triol (CID 101040441) is (2R,3S,4S,5R,6R)-2-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]oxan-2-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]oxan-2-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]oxan-2-yl]oxyoxane-3,4,5-triol is CC[C@@H](CO)NC[C@H]1O[C@H](O[C@H]2O[C@H](CN[C@@H](CC)CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]oxan-2-yl]oxyoxane-3,4,5-triol?
The InChIKey is ABMAWNIGJCDXLK-PEZHXZSJSA-N. The full InChI is InChI=1S/C20H40N2O11/c1-3-9(7-23)21-5-11-13(25)15(27)17(29)19(31-11)33-20-18(30)16(28)14(26)12(32-20)6-22-10(4-2)8-24/h9-30H,3-8H2,1-2H3/t9-,10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]oxan-2-yl]oxyoxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]oxan-2-yl]oxyoxane-3,4,5-triol has a molecular weight of 484.54 g/mol, XLogP of -4.66, 12 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]oxan-2-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 101040441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).