(2S,3R,4R,5S,6R)-2-[3-(9H-fluoren-2-yl)-1H-1,2,4-triazol-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H21N3O5 — CID 137349102

IUPAC(2S,3R,4R,5S,6R)-2-[3-(9H-fluoren-2-yl)-1H-1,2,4-triazol-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2nc(-c3ccc4c(c3)Cc3ccccc3-4)n[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H21N3O5/c25-9-15-16(26)17(27)18(28)19(29-15)21-22-20(23-24-21)11-5-6-14-12(8-11)7-10-3-1-2-4-13(10)14/h1-6,8,15-19,25-28H,7,9H2,(H,22,23,24)/t15-,16-,17+,18-,19-/m1/s1
InChIKeyTZDHXEVIRUMISB-UJWQCDCRSA-N
MW395.42 g/mol
LogP0.56
Rot. Bonds3

About (2S,3R,4R,5S,6R)-2-[3-(9H-fluoren-2-yl)-1H-1,2,4-triazol-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[3-(9H-fluoren-2-yl)-1H-1,2,4-triazol-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 137349102) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-(9H-fluoren-2-yl)-1H-1,2,4-triazol-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-(9H-fluoren-2-yl)-1H-1,2,4-triazol-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID137349102
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-(9H-fluoren-2-yl)-1H-1,2,4-triazol-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2nc(-c3ccc4c(c3)Cc3ccccc3-4)n[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H21N3O5/c25-9-15-16(26)17(27)18(28)19(29-15)21-22-20(23-24-21)11-5-6-14-12(8-11)7-10-3-1-2-4-13(10)14/h1-6,8,15-19,25-28H,7,9H2,(H,22,23,24)/t15-,16-,17+,18-,19-/m1/s1
InChIKeyTZDHXEVIRUMISB-UJWQCDCRSA-N
XLogP0.56
TPSA131.72 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 50.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6R)-2-[3-(9H-fluoren-2-yl)-1H-1,2,4-triazol-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(9H-fluoren-2-yl)-1H-1,2,4-triazol-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(9H-fluoren-2-yl)-1H-1,2,4-triazol-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 137349102) is (2S,3R,4R,5S,6R)-2-[3-(9H-fluoren-2-yl)-1H-1,2,4-triazol-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-(9H-fluoren-2-yl)-1H-1,2,4-triazol-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-(9H-fluoren-2-yl)-1H-1,2,4-triazol-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2nc(-c3ccc4c(c3)Cc3ccccc3-4)n[nH]2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-(9H-fluoren-2-yl)-1H-1,2,4-triazol-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is TZDHXEVIRUMISB-UJWQCDCRSA-N. The full InChI is InChI=1S/C21H21N3O5/c25-9-15-16(26)17(27)18(28)19(29-15)21-22-20(23-24-21)11-5-6-14-12(8-11)7-10-3-1-2-4-13(10)14/h1-6,8,15-19,25-28H,7,9H2,(H,22,23,24)/t15-,16-,17+,18-,19-/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-(9H-fluoren-2-yl)-1H-1,2,4-triazol-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-(9H-fluoren-2-yl)-1H-1,2,4-triazol-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 395.42 g/mol, XLogP of 0.56, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-(9H-fluoren-2-yl)-1H-1,2,4-triazol-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 137349102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).