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

C34H36F4NO12P — CID 134832098

IUPAC[(3S,6R)-3-acetyloxy-6-bis(phenylmethoxy)phosphoryloxy-2-fluoro-4-(phenylmethoxymethoxy)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1(F)O[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)C(NC(=O)C(F)(F)F)C(OCOCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C34H36F4NO12P/c1-23(40)45-21-33(35)30(49-24(2)41)29(46-22-44-18-25-12-6-3-7-13-25)28(39-32(42)34(36,37)38)31(50-33)51-52(43,47-19-26-14-8-4-9-15-26)48-20-27-16-10-5-11-17-27/h3-17,28-31H,18-22H2,1-2H3,(H,39,42)/t28?,29?,30-,31+,33?/m0/s1
InChIKeyJMGFTHKKQDOIIN-BAOJEAPLSA-N
MW757.62 g/mol
LogP5.67
Rot. Bonds17

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

[(3S,6R)-3-acetyloxy-6-bis(phenylmethoxy)phosphoryloxy-2-fluoro-4-(phenylmethoxymethoxy)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate (PubChem CID 134832098) has the molecular formula C34H36F4NO12P and a molecular weight of 757.62 g/mol. Its IUPAC name is [(3S,6R)-3-acetyloxy-6-bis(phenylmethoxy)phosphoryloxy-2-fluoro-4-(phenylmethoxymethoxy)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6R)-3-acetyloxy-6-bis(phenylmethoxy)phosphoryloxy-2-fluoro-4-(phenylmethoxymethoxy)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
PubChem CID134832098
Molecular FormulaC34H36F4NO12P
Molecular Weight757.62 g/mol
Exact Mass757.19
IUPAC Name[(3S,6R)-3-acetyloxy-6-bis(phenylmethoxy)phosphoryloxy-2-fluoro-4-(phenylmethoxymethoxy)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1(F)O[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)C(NC(=O)C(F)(F)F)C(OCOCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C34H36F4NO12P/c1-23(40)45-21-33(35)30(49-24(2)41)29(46-22-44-18-25-12-6-3-7-13-25)28(39-32(42)34(36,37)38)31(50-33)51-52(43,47-19-26-14-8-4-9-15-26)48-20-27-16-10-5-11-17-27/h3-17,28-31H,18-22H2,1-2H3,(H,39,42)/t28?,29?,30-,31+,33?/m0/s1
InChIKeyJMGFTHKKQDOIIN-BAOJEAPLSA-N
XLogP5.67
TPSA154.15 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.62
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(3S,6R)-3-acetyloxy-6-bis(phenylmethoxy)phosphoryloxy-2-fluoro-4-(phenylmethoxymethoxy)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate 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 [(3S,6R)-3-acetyloxy-6-bis(phenylmethoxy)phosphoryloxy-2-fluoro-4-(phenylmethoxymethoxy)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(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) is [(3S,6R)-3-acetyloxy-6-bis(phenylmethoxy)phosphoryloxy-2-fluoro-4-(phenylmethoxymethoxy)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,6R)-3-acetyloxy-6-bis(phenylmethoxy)phosphoryloxy-2-fluoro-4-(phenylmethoxymethoxy)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,6R)-3-acetyloxy-6-bis(phenylmethoxy)phosphoryloxy-2-fluoro-4-(phenylmethoxymethoxy)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate is CC(=O)OCC1(F)O[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)C(NC(=O)C(F)(F)F)C(OCOCc2ccccc2)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,6R)-3-acetyloxy-6-bis(phenylmethoxy)phosphoryloxy-2-fluoro-4-(phenylmethoxymethoxy)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The InChIKey is JMGFTHKKQDOIIN-BAOJEAPLSA-N. The full InChI is InChI=1S/C34H36F4NO12P/c1-23(40)45-21-33(35)30(49-24(2)41)29(46-22-44-18-25-12-6-3-7-13-25)28(39-32(42)34(36,37)38)31(50-33)51-52(43,47-19-26-14-8-4-9-15-26)48-20-27-16-10-5-11-17-27/h3-17,28-31H,18-22H2,1-2H3,(H,39,42)/t28?,29?,30-,31+,33?/m0/s1.
What are the key properties of [(3S,6R)-3-acetyloxy-6-bis(phenylmethoxy)phosphoryloxy-2-fluoro-4-(phenylmethoxymethoxy)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
[(3S,6R)-3-acetyloxy-6-bis(phenylmethoxy)phosphoryloxy-2-fluoro-4-(phenylmethoxymethoxy)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 757.62 g/mol, XLogP of 5.67, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-3-acetyloxy-6-bis(phenylmethoxy)phosphoryloxy-2-fluoro-4-(phenylmethoxymethoxy)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 134832098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).