(2R,3R,4S,5S,6R)-2-[3-chloro-4-[2-(1-chlorocyclopropyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C20H25Cl2N3O7 — CID 171040304

IUPAC(2R,3R,4S,5S,6R)-2-[3-chloro-4-[2-(1-chlorocyclopropyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](Oc2ccc(CC(O)(Cn3cncn3)C3(Cl)CC3)c(Cl)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H25Cl2N3O7/c21-13-5-12(31-18-17(29)16(28)15(27)14(7-26)32-18)2-1-11(13)6-20(30,19(22)3-4-19)8-25-10-23-9-24-25/h1-2,5,9-10,14-18,26-30H,3-4,6-8H2/t14-,15-,16+,17-,18+,20?/m1/s1
InChIKeyUOSFBRWNUDUTNU-OLGPWVGZSA-N
MW490.34 g/mol
LogP-0.14
Rot. Bonds8

About (2R,3R,4S,5S,6R)-2-[3-chloro-4-[2-(1-chlorocyclopropyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[3-chloro-4-[2-(1-chlorocyclopropyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 171040304) has the molecular formula C20H25Cl2N3O7 and a molecular weight of 490.34 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[3-chloro-4-[2-(1-chlorocyclopropyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[3-chloro-4-[2-(1-chlorocyclopropyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID171040304
Molecular FormulaC20H25Cl2N3O7
Molecular Weight490.34 g/mol
Exact Mass489.11
IUPAC Name(2R,3R,4S,5S,6R)-2-[3-chloro-4-[2-(1-chlorocyclopropyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](Oc2ccc(CC(O)(Cn3cncn3)C3(Cl)CC3)c(Cl)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H25Cl2N3O7/c21-13-5-12(31-18-17(29)16(28)15(27)14(7-26)32-18)2-1-11(13)6-20(30,19(22)3-4-19)8-25-10-23-9-24-25/h1-2,5,9-10,14-18,26-30H,3-4,6-8H2/t14-,15-,16+,17-,18+,20?/m1/s1
InChIKeyUOSFBRWNUDUTNU-OLGPWVGZSA-N
XLogP-0.14
TPSA150.32 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.34
LogP ≤ 5-0.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[3-chloro-4-[2-(1-chlorocyclopropyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[3-chloro-4-[2-(1-chlorocyclopropyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 171040304) is (2R,3R,4S,5S,6R)-2-[3-chloro-4-[2-(1-chlorocyclopropyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[3-chloro-4-[2-(1-chlorocyclopropyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[3-chloro-4-[2-(1-chlorocyclopropyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@H](Oc2ccc(CC(O)(Cn3cncn3)C3(Cl)CC3)c(Cl)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[3-chloro-4-[2-(1-chlorocyclopropyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is UOSFBRWNUDUTNU-OLGPWVGZSA-N. The full InChI is InChI=1S/C20H25Cl2N3O7/c21-13-5-12(31-18-17(29)16(28)15(27)14(7-26)32-18)2-1-11(13)6-20(30,19(22)3-4-19)8-25-10-23-9-24-25/h1-2,5,9-10,14-18,26-30H,3-4,6-8H2/t14-,15-,16+,17-,18+,20?/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[3-chloro-4-[2-(1-chlorocyclopropyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[3-chloro-4-[2-(1-chlorocyclopropyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 490.34 g/mol, XLogP of -0.14, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[3-chloro-4-[2-(1-chlorocyclopropyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 171040304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).