(4R)-5,5-dihydroxy-9-[1-(1H-1,2,4-triazol-5-ylmethyl)azetidin-3-yl]oxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid

C16H18BN4O6- — CID 174039426

IUPAC(4R)-5,5-dihydroxy-9-[1-(1H-1,2,4-triazol-5-ylmethyl)azetidin-3-yl]oxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid
SMILESO=C(O)c1c(OC2CN(Cc3ncn[nH]3)C2)ccc2c1O[B-](O)(O)[C@@H]1CC21
InChIInChI=1S/C16H18BN4O6/c22-16(23)14-12(26-8-4-21(5-8)6-13-18-7-19-20-13)2-1-9-10-3-11(10)17(24,25)27-15(9)14/h1-2,7-8,10-11,24-25H,3-6H2,(H,22,23)(H,18,19,20)/q-1/t10?,11-/m1/s1
InChIKeyYOVZIXGAXKDKLU-RRKGBCIJSA-N
MW373.15 g/mol
LogP-0.06
Rot. Bonds5

About (4R)-5,5-dihydroxy-9-[1-(1H-1,2,4-triazol-5-ylmethyl)azetidin-3-yl]oxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid

(4R)-5,5-dihydroxy-9-[1-(1H-1,2,4-triazol-5-ylmethyl)azetidin-3-yl]oxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid (PubChem CID 174039426) has the molecular formula C16H18BN4O6- and a molecular weight of 373.15 g/mol. Its IUPAC name is (4R)-5,5-dihydroxy-9-[1-(1H-1,2,4-triazol-5-ylmethyl)azetidin-3-yl]oxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid.

Molecular Properties

Compound Name(4R)-5,5-dihydroxy-9-[1-(1H-1,2,4-triazol-5-ylmethyl)azetidin-3-yl]oxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid
PubChem CID174039426
Molecular FormulaC16H18BN4O6-
Molecular Weight373.15 g/mol
Exact Mass373.13
IUPAC Name(4R)-5,5-dihydroxy-9-[1-(1H-1,2,4-triazol-5-ylmethyl)azetidin-3-yl]oxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid
SMILESO=C(O)c1c(OC2CN(Cc3ncn[nH]3)C2)ccc2c1O[B-](O)(O)[C@@H]1CC21
InChIInChI=1S/C16H18BN4O6/c22-16(23)14-12(26-8-4-21(5-8)6-13-18-7-19-20-13)2-1-9-10-3-11(10)17(24,25)27-15(9)14/h1-2,7-8,10-11,24-25H,3-6H2,(H,22,23)(H,18,19,20)/q-1/t10?,11-/m1/s1
InChIKeyYOVZIXGAXKDKLU-RRKGBCIJSA-N
XLogP-0.06
TPSA141.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.15
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R)-5,5-dihydroxy-9-[1-(1H-1,2,4-triazol-5-ylmethyl)azetidin-3-yl]oxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-5,5-dihydroxy-9-[1-(1H-1,2,4-triazol-5-ylmethyl)azetidin-3-yl]oxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid?
The IUPAC name of (4R)-5,5-dihydroxy-9-[1-(1H-1,2,4-triazol-5-ylmethyl)azetidin-3-yl]oxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid (CID 174039426) is (4R)-5,5-dihydroxy-9-[1-(1H-1,2,4-triazol-5-ylmethyl)azetidin-3-yl]oxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid.
What is the SMILES notation for (4R)-5,5-dihydroxy-9-[1-(1H-1,2,4-triazol-5-ylmethyl)azetidin-3-yl]oxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid?
The canonical SMILES for (4R)-5,5-dihydroxy-9-[1-(1H-1,2,4-triazol-5-ylmethyl)azetidin-3-yl]oxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid is O=C(O)c1c(OC2CN(Cc3ncn[nH]3)C2)ccc2c1O[B-](O)(O)[C@@H]1CC21.
What is the InChIKey of (4R)-5,5-dihydroxy-9-[1-(1H-1,2,4-triazol-5-ylmethyl)azetidin-3-yl]oxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid?
The InChIKey is YOVZIXGAXKDKLU-RRKGBCIJSA-N. The full InChI is InChI=1S/C16H18BN4O6/c22-16(23)14-12(26-8-4-21(5-8)6-13-18-7-19-20-13)2-1-9-10-3-11(10)17(24,25)27-15(9)14/h1-2,7-8,10-11,24-25H,3-6H2,(H,22,23)(H,18,19,20)/q-1/t10?,11-/m1/s1.
What are the key properties of (4R)-5,5-dihydroxy-9-[1-(1H-1,2,4-triazol-5-ylmethyl)azetidin-3-yl]oxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid?
(4R)-5,5-dihydroxy-9-[1-(1H-1,2,4-triazol-5-ylmethyl)azetidin-3-yl]oxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid has a molecular weight of 373.15 g/mol, XLogP of -0.06, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5,5-dihydroxy-9-[1-(1H-1,2,4-triazol-5-ylmethyl)azetidin-3-yl]oxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid is sourced from PubChem (CID 174039426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).