(3S,4S,6R)-6-[(2S,3S,6S)-5-azanidyl-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;[(2S,5S,6S)-5-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanide;bis(yttrium)

C25H44N3O20Y2-3 — CID 158492243

IUPAC(3S,4S,6R)-6-[(2S,3S,6S)-5-azanidyl-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;[(2S,5S,6S)-5-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanide;bis(yttrium)
SMILESCNC1[C@H](O[C@H]2C(O)C([NH-])[C@@H](O)O[C@H]2CO)OC(CO)[C@@H](O)[C@@H]1O.[NH-]C1C(O)[C@H](O[C@@H]2OC(C(=O)[O-])[C@@H](O)[C@H](O)C2O)[C@H](CO)O[C@@H]1O.[Y].[Y]
InChIInChI=1S/C13H25N2O9.C12H20NO11.2Y/c1-15-7-10(20)8(18)4(2-16)23-13(7)24-11-5(3-17)22-12(21)6(14)9(11)19;13-3-4(15)8(2(1-14)22-11(3)21)23-12-7(18)5(16)6(17)9(24-12)10(19)20;;/h4-21H,2-3H2,1H3;2-9,11-18,21H,1H2,(H,19,20);;/q2*-1;;/p-1/t4?,5-,6?,7?,8+,9?,10+,11+,12-,13-;2-,3?,4?,5-,6-,7?,8+,9?,11-,12+;;/m00../s1
InChIKeyOFGRHTWTBRTSIE-GDQSVWHZSA-M
MW884.44 g/mol
LogP-9.69
Rot. Bonds9

About (3S,4S,6R)-6-[(2S,3S,6S)-5-azanidyl-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;[(2S,5S,6S)-5-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanide;bis(yttrium)

(3S,4S,6R)-6-[(2S,3S,6S)-5-azanidyl-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;[(2S,5S,6S)-5-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanide;bis(yttrium) (PubChem CID 158492243) has the molecular formula C25H44N3O20Y2-3 and a molecular weight of 884.44 g/mol. Its IUPAC name is (3S,4S,6R)-6-[(2S,3S,6S)-5-azanidyl-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;[(2S,5S,6S)-5-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanide;bis(yttrium).

Molecular Properties

Compound Name(3S,4S,6R)-6-[(2S,3S,6S)-5-azanidyl-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;[(2S,5S,6S)-5-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanide;bis(yttrium)
PubChem CID158492243
Molecular FormulaC25H44N3O20Y2-3
Molecular Weight884.44 g/mol
Exact Mass884.07
IUPAC Name(3S,4S,6R)-6-[(2S,3S,6S)-5-azanidyl-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;[(2S,5S,6S)-5-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanide;bis(yttrium)
SMILESCNC1[C@H](O[C@H]2C(O)C([NH-])[C@@H](O)O[C@H]2CO)OC(CO)[C@@H](O)[C@@H]1O.[NH-]C1C(O)[C@H](O[C@@H]2OC(C(=O)[O-])[C@@H](O)[C@H](O)C2O)[C@H](CO)O[C@@H]1O.[Y].[Y]
InChIInChI=1S/C13H25N2O9.C12H20NO11.2Y/c1-15-7-10(20)8(18)4(2-16)23-13(7)24-11-5(3-17)22-12(21)6(14)9(11)19;13-3-4(15)8(2(1-14)22-11(3)21)23-12-7(18)5(16)6(17)9(24-12)10(19)20;;/h4-21H,2-3H2,1H3;2-9,11-18,21H,1H2,(H,19,20);;/q2*-1;;/p-1/t4?,5-,6?,7?,8+,9?,10+,11+,12-,13-;2-,3?,4?,5-,6-,7?,8+,9?,11-,12+;;/m00../s1
InChIKeyOFGRHTWTBRTSIE-GDQSVWHZSA-M
XLogP-9.69
TPSA397.90 Ų
H-Bond Donors13
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.44
LogP ≤ 5-9.69
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1021

Analyze (3S,4S,6R)-6-[(2S,3S,6S)-5-azanidyl-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;[(2S,5S,6S)-5-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanide;bis(yttrium) with MolForge

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Related Compounds

actinium;[(5R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]azanide
CID 59928057
(3S,4R,6S)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol;formaldehyde
CID 160500295
(2S,3S,4S,5R,6R)-3,5,6-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
CID 170835691
N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91847006
N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 176512405
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10462067
N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 10169040
N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 91861902
acetic acid;(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 162312820
acetic acid;2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 21287822
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 173144447
(2S,3S,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2R,3S,4R,5S,6S)-6-[(2R,3S,4R,5S,6S)-6-[(2R,3S,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 5287805

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-6-[(2S,3S,6S)-5-azanidyl-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;[(2S,5S,6S)-5-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanide;bis(yttrium)?
The IUPAC name of (3S,4S,6R)-6-[(2S,3S,6S)-5-azanidyl-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;[(2S,5S,6S)-5-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanide;bis(yttrium) (CID 158492243) is (3S,4S,6R)-6-[(2S,3S,6S)-5-azanidyl-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;[(2S,5S,6S)-5-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanide;bis(yttrium).
What is the SMILES notation for (3S,4S,6R)-6-[(2S,3S,6S)-5-azanidyl-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;[(2S,5S,6S)-5-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanide;bis(yttrium)?
The canonical SMILES for (3S,4S,6R)-6-[(2S,3S,6S)-5-azanidyl-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;[(2S,5S,6S)-5-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanide;bis(yttrium) is CNC1[C@H](O[C@H]2C(O)C([NH-])[C@@H](O)O[C@H]2CO)OC(CO)[C@@H](O)[C@@H]1O.[NH-]C1C(O)[C@H](O[C@@H]2OC(C(=O)[O-])[C@@H](O)[C@H](O)C2O)[C@H](CO)O[C@@H]1O.[Y].[Y].
What is the InChIKey of (3S,4S,6R)-6-[(2S,3S,6S)-5-azanidyl-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;[(2S,5S,6S)-5-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanide;bis(yttrium)?
The InChIKey is OFGRHTWTBRTSIE-GDQSVWHZSA-M. The full InChI is InChI=1S/C13H25N2O9.C12H20NO11.2Y/c1-15-7-10(20)8(18)4(2-16)23-13(7)24-11-5(3-17)22-12(21)6(14)9(11)19;13-3-4(15)8(2(1-14)22-11(3)21)23-12-7(18)5(16)6(17)9(24-12)10(19)20;;/h4-21H,2-3H2,1H3;2-9,11-18,21H,1H2,(H,19,20);;/q2*-1;;/p-1/t4?,5-,6?,7?,8+,9?,10+,11+,12-,13-;2-,3?,4?,5-,6-,7?,8+,9?,11-,12+;;/m00../s1.
What are the key properties of (3S,4S,6R)-6-[(2S,3S,6S)-5-azanidyl-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;[(2S,5S,6S)-5-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanide;bis(yttrium)?
(3S,4S,6R)-6-[(2S,3S,6S)-5-azanidyl-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;[(2S,5S,6S)-5-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanide;bis(yttrium) has a molecular weight of 884.44 g/mol, XLogP of -9.69, 9 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R)-6-[(2S,3S,6S)-5-azanidyl-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;[(2S,5S,6S)-5-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanide;bis(yttrium) is sourced from PubChem (CID 158492243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).