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

C22H28N6O9 — CID 155075595

IUPAC(2S,3S,4S,5S,6R)-2-[4-[4-[1-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](n2cc(-c3ccc(-c4cn([C@@H]5C[C@@H](O)[C@H](O)[C@@H](CO)O5)nn4)cc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H28N6O9/c29-8-15-18(32)14(31)5-17(36-15)27-6-12(23-25-27)10-1-3-11(4-2-10)13-7-28(26-24-13)22-21(35)20(34)19(33)16(9-30)37-22/h1-4,6-7,14-22,29-35H,5,8-9H2/t14-,15-,16-,17+,18+,19-,20+,21+,22+/m1/s1
InChIKeyRCLBBUZOLJATFG-QKCQJNTGSA-N
MW520.50 g/mol
LogP-2.82
Rot. Bonds6

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

(2S,3S,4S,5S,6R)-2-[4-[4-[1-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 155075595) has the molecular formula C22H28N6O9 and a molecular weight of 520.50 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-2-[4-[4-[1-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5S,6R)-2-[4-[4-[1-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID155075595
Molecular FormulaC22H28N6O9
Molecular Weight520.50 g/mol
Exact Mass520.19
IUPAC Name(2S,3S,4S,5S,6R)-2-[4-[4-[1-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](n2cc(-c3ccc(-c4cn([C@@H]5C[C@@H](O)[C@H](O)[C@@H](CO)O5)nn4)cc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H28N6O9/c29-8-15-18(32)14(31)5-17(36-15)27-6-12(23-25-27)10-1-3-11(4-2-10)13-7-28(26-24-13)22-21(35)20(34)19(33)16(9-30)37-22/h1-4,6-7,14-22,29-35H,5,8-9H2/t14-,15-,16-,17+,18+,19-,20+,21+,22+/m1/s1
InChIKeyRCLBBUZOLJATFG-QKCQJNTGSA-N
XLogP-2.82
TPSA221.49 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500520.50
LogP ≤ 5-2.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-2-[4-[4-[1-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5S,6R)-2-[4-[4-[1-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 155075595) is (2S,3S,4S,5S,6R)-2-[4-[4-[1-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5S,6R)-2-[4-[4-[1-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5S,6R)-2-[4-[4-[1-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@H](n2cc(-c3ccc(-c4cn([C@@H]5C[C@@H](O)[C@H](O)[C@@H](CO)O5)nn4)cc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5S,6R)-2-[4-[4-[1-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is RCLBBUZOLJATFG-QKCQJNTGSA-N. The full InChI is InChI=1S/C22H28N6O9/c29-8-15-18(32)14(31)5-17(36-15)27-6-12(23-25-27)10-1-3-11(4-2-10)13-7-28(26-24-13)22-21(35)20(34)19(33)16(9-30)37-22/h1-4,6-7,14-22,29-35H,5,8-9H2/t14-,15-,16-,17+,18+,19-,20+,21+,22+/m1/s1.
What are the key properties of (2S,3S,4S,5S,6R)-2-[4-[4-[1-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3S,4S,5S,6R)-2-[4-[4-[1-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 520.50 g/mol, XLogP of -2.82, 6 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6R)-2-[4-[4-[1-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 155075595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).