(2S,5S)-2-[(2S,5R)-2-[(3R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C24H40N4O16 — CID 134848132

IUPAC(2S,5S)-2-[(2S,5R)-2-[(3R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1O[C@@H](OC2C(O)[C@H](OC3C(O)[C@H](n4cc([C@H]5NCC[C@@H]5O)nn4)OC(CO)[C@H]3O)OC(CO)[C@H]2O)C(O)C(O)[C@@H]1O
InChIInChI=1S/C24H40N4O16/c29-4-9-13(33)16(36)17(37)23(41-9)44-21-15(35)11(6-31)42-24(19(21)39)43-20-14(34)10(5-30)40-22(18(20)38)28-3-7(26-27-28)12-8(32)1-2-25-12/h3,8-25,29-39H,1-2,4-6H2/t8-,9?,10?,11?,12+,13+,14+,15+,16?,17?,18?,19?,20?,21?,22+,23-,24-/m0/s1
InChIKeyJZVOOHOMBNHPLE-INIQXFMKSA-N
MW640.60 g/mol
LogP-7.71
Rot. Bonds9

About (2S,5S)-2-[(2S,5R)-2-[(3R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,5S)-2-[(2S,5R)-2-[(3R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 134848132) has the molecular formula C24H40N4O16 and a molecular weight of 640.60 g/mol. Its IUPAC name is (2S,5S)-2-[(2S,5R)-2-[(3R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,5S)-2-[(2S,5R)-2-[(3R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID134848132
Molecular FormulaC24H40N4O16
Molecular Weight640.60 g/mol
Exact Mass640.24
IUPAC Name(2S,5S)-2-[(2S,5R)-2-[(3R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1O[C@@H](OC2C(O)[C@H](OC3C(O)[C@H](n4cc([C@H]5NCC[C@@H]5O)nn4)OC(CO)[C@H]3O)OC(CO)[C@H]2O)C(O)C(O)[C@@H]1O
InChIInChI=1S/C24H40N4O16/c29-4-9-13(33)16(36)17(37)23(41-9)44-21-15(35)11(6-31)42-24(19(21)39)43-20-14(34)10(5-30)40-22(18(20)38)28-3-7(26-27-28)12-8(32)1-2-25-12/h3,8-25,29-39H,1-2,4-6H2/t8-,9?,10?,11?,12+,13+,14+,15+,16?,17?,18?,19?,20?,21?,22+,23-,24-/m0/s1
InChIKeyJZVOOHOMBNHPLE-INIQXFMKSA-N
XLogP-7.71
TPSA311.42 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.60
LogP ≤ 5-7.71
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Analyze (2S,5S)-2-[(2S,5R)-2-[(3R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(3S,6R)-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxane-3,4,5-triol
CID 134848133
(2S,5S)-2-[(2R,5R)-2-[4-[[(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]methyl]triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134861606
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]oxane-3,4,5-triol
CID 122394152
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-1-yl]-2-[[4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-1-yl]methyl]oxan-3-yl]oxy-4,5-dihydroxy-2-[[4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-1-yl]methyl]oxan-3-yl]oxy-6-[[4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-1-yl]methyl]oxane-3,4,5-triol
CID 23727128
(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
(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6S)-6-[4-[[2-amino-3-[[1-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methoxy]-2-[[1-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86277909
6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 54385408
(1S,2R,4R,5S)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 162937469
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101100492
(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
(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
(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 (2S,5S)-2-[(2S,5R)-2-[(3R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,5S)-2-[(2S,5R)-2-[(3R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 134848132) is (2S,5S)-2-[(2S,5R)-2-[(3R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,5S)-2-[(2S,5R)-2-[(3R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,5S)-2-[(2S,5R)-2-[(3R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1O[C@@H](OC2C(O)[C@H](OC3C(O)[C@H](n4cc([C@H]5NCC[C@@H]5O)nn4)OC(CO)[C@H]3O)OC(CO)[C@H]2O)C(O)C(O)[C@@H]1O.
What is the InChIKey of (2S,5S)-2-[(2S,5R)-2-[(3R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JZVOOHOMBNHPLE-INIQXFMKSA-N. The full InChI is InChI=1S/C24H40N4O16/c29-4-9-13(33)16(36)17(37)23(41-9)44-21-15(35)11(6-31)42-24(19(21)39)43-20-14(34)10(5-30)40-22(18(20)38)28-3-7(26-27-28)12-8(32)1-2-25-12/h3,8-25,29-39H,1-2,4-6H2/t8-,9?,10?,11?,12+,13+,14+,15+,16?,17?,18?,19?,20?,21?,22+,23-,24-/m0/s1.
What are the key properties of (2S,5S)-2-[(2S,5R)-2-[(3R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,5S)-2-[(2S,5R)-2-[(3R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 640.60 g/mol, XLogP of -7.71, 9 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[(2S,5R)-2-[(3R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 134848132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).