(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]oxane-3,4,5-triol

C21H22N2O7 — CID 45271703

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2nc(-c3ccc(OCc4ccccc4)cc3)no2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H22N2O7/c24-10-15-16(25)17(26)18(27)19(29-15)21-22-20(23-30-21)13-6-8-14(9-7-13)28-11-12-4-2-1-3-5-12/h1-9,15-19,24-27H,10-11H2/t15-,16-,17+,18-,19-/m1/s1
InChIKeyPNOXTLIMCPQSNZ-UJWQCDCRSA-N
MW414.41 g/mol
LogP0.83
Rot. Bonds6

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]oxane-3,4,5-triol (PubChem CID 45271703) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]oxane-3,4,5-triol
PubChem CID45271703
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2nc(-c3ccc(OCc4ccccc4)cc3)no2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H22N2O7/c24-10-15-16(25)17(26)18(27)19(29-15)21-22-20(23-30-21)13-6-8-14(9-7-13)28-11-12-4-2-1-3-5-12/h1-9,15-19,24-27H,10-11H2/t15-,16-,17+,18-,19-/m1/s1
InChIKeyPNOXTLIMCPQSNZ-UJWQCDCRSA-N
XLogP0.83
TPSA138.30 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]oxane-3,4,5-triol (CID 45271703) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2nc(-c3ccc(OCc4ccccc4)cc3)no2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]oxane-3,4,5-triol?
The InChIKey is PNOXTLIMCPQSNZ-UJWQCDCRSA-N. The full InChI is InChI=1S/C21H22N2O7/c24-10-15-16(25)17(26)18(27)19(29-15)21-22-20(23-30-21)13-6-8-14(9-7-13)28-11-12-4-2-1-3-5-12/h1-9,15-19,24-27H,10-11H2/t15-,16-,17+,18-,19-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]oxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]oxane-3,4,5-triol has a molecular weight of 414.41 g/mol, XLogP of 0.83, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]oxane-3,4,5-triol is sourced from PubChem (CID 45271703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).