(2S,4S,5S)-2-[2-amino-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C22H41NO18 — CID 71013396

IUPAC(2S,4S,5S)-2-[2-amino-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNC(CO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)(CO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)CO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C22H41NO18/c23-22(4-36-19-16(33)13(30)10(27)7(1-24)39-19,5-37-20-17(34)14(31)11(28)8(2-25)40-20)6-38-21-18(35)15(32)12(29)9(3-26)41-21/h7-21,24-35H,1-6,23H2/t7?,8?,9?,10-,11-,12-,13+,14+,15+,16?,17?,18?,19+,20+,21+,22?/m1/s1
InChIKeyLNIJNLBBCXEMND-YKPLIYRNSA-N
MW607.56 g/mol
LogP-8.87
Rot. Bonds12

About (2S,4S,5S)-2-[2-amino-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,4S,5S)-2-[2-amino-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71013396) has the molecular formula C22H41NO18 and a molecular weight of 607.56 g/mol. Its IUPAC name is (2S,4S,5S)-2-[2-amino-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,4S,5S)-2-[2-amino-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71013396
Molecular FormulaC22H41NO18
Molecular Weight607.56 g/mol
Exact Mass607.23
IUPAC Name(2S,4S,5S)-2-[2-amino-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNC(CO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)(CO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)CO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C22H41NO18/c23-22(4-36-19-16(33)13(30)10(27)7(1-24)39-19,5-37-20-17(34)14(31)11(28)8(2-25)40-20)6-38-21-18(35)15(32)12(29)9(3-26)41-21/h7-21,24-35H,1-6,23H2/t7?,8?,9?,10-,11-,12-,13+,14+,15+,16?,17?,18?,19+,20+,21+,22?/m1/s1
InChIKeyLNIJNLBBCXEMND-YKPLIYRNSA-N
XLogP-8.87
TPSA324.16 Ų
H-Bond Donors13
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500607.56
LogP ≤ 5-8.87
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1019

Analyze (2S,4S,5S)-2-[2-amino-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,4S,5S)-2-(2,2-dimethylpropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 160852140
(2S,3R,4S,5S,6R)-2-(hydroxymethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174826658
(3S,4S,5S)-2-(hydroxymethyl)-6-[2-(iodoamino)-3-[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propoxy]oxane-3,4,5-triol
CID 130198836
(2S,3R,4S,5R,6R)-2-(2-aminoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69399577
(2R,5S)-2-(2-aminoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70977781
(2S,3S,4S,5S,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 137348722
(3R,4S,5S,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 18602519
(2S,3S,4S,5S,6S)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91694274
(3S,4R,5S,6S)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;hydroiodide
CID 174743450
(2R,3R,4R,5S,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67410978
(4S,5R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 160607316
(3R,5R,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 167273002

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-2-[2-amino-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,4S,5S)-2-[2-amino-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71013396) is (2S,4S,5S)-2-[2-amino-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,4S,5S)-2-[2-amino-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,4S,5S)-2-[2-amino-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is NC(CO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)(CO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)CO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O.
What is the InChIKey of (2S,4S,5S)-2-[2-amino-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is LNIJNLBBCXEMND-YKPLIYRNSA-N. The full InChI is InChI=1S/C22H41NO18/c23-22(4-36-19-16(33)13(30)10(27)7(1-24)39-19,5-37-20-17(34)14(31)11(28)8(2-25)40-20)6-38-21-18(35)15(32)12(29)9(3-26)41-21/h7-21,24-35H,1-6,23H2/t7?,8?,9?,10-,11-,12-,13+,14+,15+,16?,17?,18?,19+,20+,21+,22?/m1/s1.
What are the key properties of (2S,4S,5S)-2-[2-amino-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,4S,5S)-2-[2-amino-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 607.56 g/mol, XLogP of -8.87, 12 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-2-[2-amino-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71013396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).