2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-[2-(1H-imidazol-5-yl)ethyl]morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C31H53N3O17 — CID 90337475

IUPAC2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-[2-(1H-imidazol-5-yl)ethyl]morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)C1OC(COC2OC(CO)C(O)C(OC3CN(CCc4cnc[nH]4)CC(CO)O3)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
InChIInChI=1S/C31H53N3O17/c1-13(2)27-25(43)28(51-31-24(42)23(41)20(38)16(9-36)49-31)22(40)18(47-27)11-45-30-26(44)29(21(39)17(10-37)48-30)50-19-7-34(6-15(8-35)46-19)4-3-14-5-32-12-33-14/h5,12-13,15-31,35-44H,3-4,6-11H2,1-2H3,(H,32,33)
InChIKeyPYTYVFUWKLBFLV-UHFFFAOYSA-N
MW739.77 g/mol
LogP-5.86
Rot. Bonds14

About 2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-[2-(1H-imidazol-5-yl)ethyl]morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-[2-(1H-imidazol-5-yl)ethyl]morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 90337475) has the molecular formula C31H53N3O17 and a molecular weight of 739.77 g/mol. Its IUPAC name is 2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-[2-(1H-imidazol-5-yl)ethyl]morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-[2-(1H-imidazol-5-yl)ethyl]morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID90337475
Molecular FormulaC31H53N3O17
Molecular Weight739.77 g/mol
Exact Mass739.34
IUPAC Name2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-[2-(1H-imidazol-5-yl)ethyl]morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)C1OC(COC2OC(CO)C(O)C(OC3CN(CCc4cnc[nH]4)CC(CO)O3)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
InChIInChI=1S/C31H53N3O17/c1-13(2)27-25(43)28(51-31-24(42)23(41)20(38)16(9-36)49-31)22(40)18(47-27)11-45-30-26(44)29(21(39)17(10-37)48-30)50-19-7-34(6-15(8-35)46-19)4-3-14-5-32-12-33-14/h5,12-13,15-31,35-44H,3-4,6-11H2,1-2H3,(H,32,33)
InChIKeyPYTYVFUWKLBFLV-UHFFFAOYSA-N
XLogP-5.86
TPSA298.83 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.77
LogP ≤ 5-5.86
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Analyze 2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-[2-(1H-imidazol-5-yl)ethyl]morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-(2-morpholin-4-ylethyl)morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90337481
2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-(2-hydroxy-1-phenylethyl)morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90337486
2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-(pyridin-4-ylmethyl)morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90339013
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-propan-2-yl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 155466297
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-propan-2-yl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 155466292
(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 5288759
2-[[4-[4-[(5S)-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethoxy-3,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59701761
(2R,4S,5S)-2-[[(3R,4S,6R)-6-[(2S,4S,5R)-2-[(2R,4S,5R)-2-[(3R,4S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,5-dihydroxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89270931
(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11457385
(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 102035664
(2R,3R,4S,5S,6R)-4-[(3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
CID 3086532
(3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 101198734

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-[2-(1H-imidazol-5-yl)ethyl]morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-[2-(1H-imidazol-5-yl)ethyl]morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 90337475) is 2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-[2-(1H-imidazol-5-yl)ethyl]morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-[2-(1H-imidazol-5-yl)ethyl]morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-[2-(1H-imidazol-5-yl)ethyl]morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)C1OC(COC2OC(CO)C(O)C(OC3CN(CCc4cnc[nH]4)CC(CO)O3)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O.
What is the InChIKey of 2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-[2-(1H-imidazol-5-yl)ethyl]morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is PYTYVFUWKLBFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N3O17/c1-13(2)27-25(43)28(51-31-24(42)23(41)20(38)16(9-36)49-31)22(40)18(47-27)11-45-30-26(44)29(21(39)17(10-37)48-30)50-19-7-34(6-15(8-35)46-19)4-3-14-5-32-12-33-14/h5,12-13,15-31,35-44H,3-4,6-11H2,1-2H3,(H,32,33).
What are the key properties of 2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-[2-(1H-imidazol-5-yl)ethyl]morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-[2-(1H-imidazol-5-yl)ethyl]morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 739.77 g/mol, XLogP of -5.86, 14 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-[2-(1H-imidazol-5-yl)ethyl]morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 90337475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).