[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2,4,6-trichloro-3-[2-[imidazole-1-carbonyl(propyl)amino]ethoxy]phenoxy]oxan-2-yl]methyl hydrogen sulfate

C21H26Cl3N3O11S — CID 134770915

IUPAC[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2,4,6-trichloro-3-[2-[imidazole-1-carbonyl(propyl)amino]ethoxy]phenoxy]oxan-2-yl]methyl hydrogen sulfate
SMILESCCCN(CCOc1c(Cl)cc(Cl)c(OC2O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1Cl)C(=O)n1ccnc1
InChIInChI=1S/C21H26Cl3N3O11S/c1-2-4-26(21(31)27-5-3-25-10-27)6-7-35-18-11(22)8-12(23)19(14(18)24)38-20-17(30)16(29)15(28)13(37-20)9-36-39(32,33)34/h3,5,8,10,13,15-17,20,28-30H,2,4,6-7,9H2,1H3,(H,32,33,34)/t13-,15-,16+,17-,20?/m1/s1
InChIKeyUNCSXZRCRHPBJA-PQCYZMNFSA-N
MW634.88 g/mol
LogP1.61
Rot. Bonds11

About [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2,4,6-trichloro-3-[2-[imidazole-1-carbonyl(propyl)amino]ethoxy]phenoxy]oxan-2-yl]methyl hydrogen sulfate

[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2,4,6-trichloro-3-[2-[imidazole-1-carbonyl(propyl)amino]ethoxy]phenoxy]oxan-2-yl]methyl hydrogen sulfate (PubChem CID 134770915) has the molecular formula C21H26Cl3N3O11S and a molecular weight of 634.88 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2,4,6-trichloro-3-[2-[imidazole-1-carbonyl(propyl)amino]ethoxy]phenoxy]oxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2,4,6-trichloro-3-[2-[imidazole-1-carbonyl(propyl)amino]ethoxy]phenoxy]oxan-2-yl]methyl hydrogen sulfate
PubChem CID134770915
Molecular FormulaC21H26Cl3N3O11S
Molecular Weight634.88 g/mol
Exact Mass633.04
IUPAC Name[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2,4,6-trichloro-3-[2-[imidazole-1-carbonyl(propyl)amino]ethoxy]phenoxy]oxan-2-yl]methyl hydrogen sulfate
SMILESCCCN(CCOc1c(Cl)cc(Cl)c(OC2O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1Cl)C(=O)n1ccnc1
InChIInChI=1S/C21H26Cl3N3O11S/c1-2-4-26(21(31)27-5-3-25-10-27)6-7-35-18-11(22)8-12(23)19(14(18)24)38-20-17(30)16(29)15(28)13(37-20)9-36-39(32,33)34/h3,5,8,10,13,15-17,20,28-30H,2,4,6-7,9H2,1H3,(H,32,33,34)/t13-,15-,16+,17-,20?/m1/s1
InChIKeyUNCSXZRCRHPBJA-PQCYZMNFSA-N
XLogP1.61
TPSA190.11 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.88
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2,4,6-trichloro-3-[2-[imidazole-1-carbonyl(propyl)amino]ethoxy]phenoxy]oxan-2-yl]methyl hydrogen sulfate 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 [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2,4,6-trichloro-3-[2-[imidazole-1-carbonyl(propyl)amino]ethoxy]phenoxy]oxan-2-yl]methyl hydrogen sulfate?
The IUPAC name of [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2,4,6-trichloro-3-[2-[imidazole-1-carbonyl(propyl)amino]ethoxy]phenoxy]oxan-2-yl]methyl hydrogen sulfate (CID 134770915) is [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2,4,6-trichloro-3-[2-[imidazole-1-carbonyl(propyl)amino]ethoxy]phenoxy]oxan-2-yl]methyl hydrogen sulfate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2,4,6-trichloro-3-[2-[imidazole-1-carbonyl(propyl)amino]ethoxy]phenoxy]oxan-2-yl]methyl hydrogen sulfate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2,4,6-trichloro-3-[2-[imidazole-1-carbonyl(propyl)amino]ethoxy]phenoxy]oxan-2-yl]methyl hydrogen sulfate is CCCN(CCOc1c(Cl)cc(Cl)c(OC2O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1Cl)C(=O)n1ccnc1.
What is the InChIKey of [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2,4,6-trichloro-3-[2-[imidazole-1-carbonyl(propyl)amino]ethoxy]phenoxy]oxan-2-yl]methyl hydrogen sulfate?
The InChIKey is UNCSXZRCRHPBJA-PQCYZMNFSA-N. The full InChI is InChI=1S/C21H26Cl3N3O11S/c1-2-4-26(21(31)27-5-3-25-10-27)6-7-35-18-11(22)8-12(23)19(14(18)24)38-20-17(30)16(29)15(28)13(37-20)9-36-39(32,33)34/h3,5,8,10,13,15-17,20,28-30H,2,4,6-7,9H2,1H3,(H,32,33,34)/t13-,15-,16+,17-,20?/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2,4,6-trichloro-3-[2-[imidazole-1-carbonyl(propyl)amino]ethoxy]phenoxy]oxan-2-yl]methyl hydrogen sulfate?
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2,4,6-trichloro-3-[2-[imidazole-1-carbonyl(propyl)amino]ethoxy]phenoxy]oxan-2-yl]methyl hydrogen sulfate has a molecular weight of 634.88 g/mol, XLogP of 1.61, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2,4,6-trichloro-3-[2-[imidazole-1-carbonyl(propyl)amino]ethoxy]phenoxy]oxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 134770915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).