(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[3-[(4-methoxyphenyl)sulfanylmethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol

C21H24N2O8S — CID 68632321

About (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[3-[(4-methoxyphenyl)sulfanylmethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol

(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[3-[(4-methoxyphenyl)sulfanylmethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol (PubChem CID 68632321) has the molecular formula C21H24N2O8S and a molecular weight of 464.50 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[3-[(4-methoxyphenyl)sulfanylmethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol.

Molecular Properties

• Compound Name: (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[3-[(4-methoxyphenyl)sulfanylmethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol
• PubChem CID: 68632321
• Molecular Formula: C21H24N2O8S
• Molecular Weight: 464.50 g/mol
• Exact Mass: 464.13
• IUPAC Name: (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[3-[(4-methoxyphenyl)sulfanylmethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol
• SMILES: COc1ccc(SCc2[nH]nc3cccc(O[C@]4(O)[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]4O)c23)cc1
• InChI: InChI=1S/C21H24N2O8S/c1-29-11-5-7-12(8-6-11)32-10-14-17-13(22-23-14)3-2-4-15(17)31-21(28)19(26)18(25)16(9-24)30-20(21)27/h2-8,16,18-20,24-28H,9-10H2,1H3,(H,22,23)/t16-,18-,19+,20-,21+/m1/s1
• InChIKey: ZHRZULYIERANST-RQXATKFSSA-N
• XLogP: 0.36
• TPSA: 157.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.50
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[3-[(4-methoxyphenyl)sulfanylmethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol?

The IUPAC name of (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[3-[(4-methoxyphenyl)sulfanylmethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol (CID 68632321) is (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[3-[(4-methoxyphenyl)sulfanylmethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol.

What is the SMILES notation for (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[3-[(4-methoxyphenyl)sulfanylmethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol?

The canonical SMILES for (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[3-[(4-methoxyphenyl)sulfanylmethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol is COc1ccc(SCc2[nH]nc3cccc(O[C@]4(O)[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]4O)c23)cc1.

What is the InChIKey of (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[3-[(4-methoxyphenyl)sulfanylmethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol?

The InChIKey is ZHRZULYIERANST-RQXATKFSSA-N. The full InChI is InChI=1S/C21H24N2O8S/c1-29-11-5-7-12(8-6-11)32-10-14-17-13(22-23-14)3-2-4-15(17)31-21(28)19(26)18(25)16(9-24)30-20(21)27/h2-8,16,18-20,24-28H,9-10H2,1H3,(H,22,23)/t16-,18-,19+,20-,21+/m1/s1.

What are the key properties of (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[3-[(4-methoxyphenyl)sulfanylmethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol?

(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[3-[(4-methoxyphenyl)sulfanylmethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol has a molecular weight of 464.50 g/mol, XLogP of 0.36, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[3-[(4-methoxyphenyl)sulfanylmethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol is sourced from PubChem (CID 68632321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).