[(3S,6R)-6-bis(phenylmethoxy)phosphoryloxy-4-(phenylmethoxymethoxy)-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate

C38H39F3NO10PSe — CID 134856809

IUPAC[(3S,6R)-6-bis(phenylmethoxy)phosphoryloxy-4-(phenylmethoxymethoxy)-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(C[Se]c2ccccc2)O[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)C(NC(=O)C(F)(F)F)C1OCOCc1ccccc1
InChIInChI=1S/C38H39F3NO10PSe/c1-27(43)50-34-32(25-54-31-20-12-5-13-21-31)51-36(33(42-37(44)38(39,40)41)35(34)47-26-46-22-28-14-6-2-7-15-28)52-53(45,48-23-29-16-8-3-9-17-29)49-24-30-18-10-4-11-19-30/h2-21,32-36H,22-26H2,1H3,(H,42,44)/t32?,33?,34-,35?,36-/m1/s1
InChIKeyNAWACCKKLFNGFE-UJFCHJEBSA-N
MW836.66 g/mol
LogP6.26
Rot. Bonds18

About [(3S,6R)-6-bis(phenylmethoxy)phosphoryloxy-4-(phenylmethoxymethoxy)-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate

[(3S,6R)-6-bis(phenylmethoxy)phosphoryloxy-4-(phenylmethoxymethoxy)-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate (PubChem CID 134856809) has the molecular formula C38H39F3NO10PSe and a molecular weight of 836.66 g/mol. Its IUPAC name is [(3S,6R)-6-bis(phenylmethoxy)phosphoryloxy-4-(phenylmethoxymethoxy)-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,6R)-6-bis(phenylmethoxy)phosphoryloxy-4-(phenylmethoxymethoxy)-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
PubChem CID134856809
Molecular FormulaC38H39F3NO10PSe
Molecular Weight836.66 g/mol
Exact Mass837.14
IUPAC Name[(3S,6R)-6-bis(phenylmethoxy)phosphoryloxy-4-(phenylmethoxymethoxy)-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(C[Se]c2ccccc2)O[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)C(NC(=O)C(F)(F)F)C1OCOCc1ccccc1
InChIInChI=1S/C38H39F3NO10PSe/c1-27(43)50-34-32(25-54-31-20-12-5-13-21-31)51-36(33(42-37(44)38(39,40)41)35(34)47-26-46-22-28-14-6-2-7-15-28)52-53(45,48-23-29-16-8-3-9-17-29)49-24-30-18-10-4-11-19-30/h2-21,32-36H,22-26H2,1H3,(H,42,44)/t32?,33?,34-,35?,36-/m1/s1
InChIKeyNAWACCKKLFNGFE-UJFCHJEBSA-N
XLogP6.26
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.66
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(3S,6R)-6-bis(phenylmethoxy)phosphoryloxy-4-(phenylmethoxymethoxy)-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate with MolForge

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

Launch Full Analysis

Related Compounds

alpha-D-Glucopyranose, 2-(acetylamino)-2-deoxy-6-O-(triphenylmethyl)-, 1,3,4-triacetate
CID 2817438
[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 11273307
[(2R,3S,4S,5R)-5-acetamido-3-acetoxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-3,4,5-tribenzyloxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl acetate
CID 511036
Galactose, 2-acetamido-2-deoxy-1,3,4,6-tetrabenzyl-
CID 314448
N-[5-fluoro-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 14017623
tert-butyl N-[(2S,3R)-3-fluoro-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypent-4-en-2-yl]carbamate
CID 56954329
N-[3-[(2R,3R,4R,5S,6R)-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide
CID 91321792
2,2,2-trifluoro-N-[1-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]prop-2-enyl]acetamide
CID 134831714
[(3S,6R)-6-bis(phenylmethoxy)phosphoryloxy-2-methylidene-4-(phenylmethoxymethoxy)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
CID 134831975
[(3S,6R)-3-acetyloxy-6-bis(phenylmethoxy)phosphoryloxy-2-fluoro-4-(phenylmethoxymethoxy)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 134832098
[(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethoxy)-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
CID 134856810
N-[(2S,4R,5R,6R)-5-fluoro-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 134934033

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-bis(phenylmethoxy)phosphoryloxy-4-(phenylmethoxymethoxy)-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
The IUPAC name of [(3S,6R)-6-bis(phenylmethoxy)phosphoryloxy-4-(phenylmethoxymethoxy)-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate (CID 134856809) is [(3S,6R)-6-bis(phenylmethoxy)phosphoryloxy-4-(phenylmethoxymethoxy)-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate.
What is the SMILES notation for [(3S,6R)-6-bis(phenylmethoxy)phosphoryloxy-4-(phenylmethoxymethoxy)-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
The canonical SMILES for [(3S,6R)-6-bis(phenylmethoxy)phosphoryloxy-4-(phenylmethoxymethoxy)-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate is CC(=O)O[C@@H]1C(C[Se]c2ccccc2)O[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)C(NC(=O)C(F)(F)F)C1OCOCc1ccccc1.
What is the InChIKey of [(3S,6R)-6-bis(phenylmethoxy)phosphoryloxy-4-(phenylmethoxymethoxy)-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
The InChIKey is NAWACCKKLFNGFE-UJFCHJEBSA-N. The full InChI is InChI=1S/C38H39F3NO10PSe/c1-27(43)50-34-32(25-54-31-20-12-5-13-21-31)51-36(33(42-37(44)38(39,40)41)35(34)47-26-46-22-28-14-6-2-7-15-28)52-53(45,48-23-29-16-8-3-9-17-29)49-24-30-18-10-4-11-19-30/h2-21,32-36H,22-26H2,1H3,(H,42,44)/t32?,33?,34-,35?,36-/m1/s1.
What are the key properties of [(3S,6R)-6-bis(phenylmethoxy)phosphoryloxy-4-(phenylmethoxymethoxy)-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
[(3S,6R)-6-bis(phenylmethoxy)phosphoryloxy-4-(phenylmethoxymethoxy)-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate has a molecular weight of 836.66 g/mol, XLogP of 6.26, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-bis(phenylmethoxy)phosphoryloxy-4-(phenylmethoxymethoxy)-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate is sourced from PubChem (CID 134856809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).