dibenzyl [(1S,2R,3S,4S,5S,6S)-4-bis(phenylmethoxy)phosphoryloxy-2-dihydroxyphosphinothioyloxy-6-fluoro-3,5-dihydroxycyclohexyl] phosphate

C34H38FO13P3S — CID 10700517

IUPACdibenzyl [(1S,2R,3S,4S,5S,6S)-4-bis(phenylmethoxy)phosphoryloxy-2-dihydroxyphosphinothioyloxy-6-fluoro-3,5-dihydroxycyclohexyl] phosphate
SMILESO=P(OCc1ccccc1)(OCc1ccccc1)O[C@@H]1[C@H](O)[C@H](F)[C@@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@H](OP(O)(O)=S)[C@H]1O
InChIInChI=1S/C34H38FO13P3S/c35-29-30(36)33(48-51(41,44-23-27-17-9-3-10-18-27)45-24-28-19-11-4-12-20-28)31(37)34(46-49(38,39)52)32(29)47-50(40,42-21-25-13-5-1-6-14-25)43-22-26-15-7-2-8-16-26/h1-20,29-34,36-37H,21-24H2,(H2,38,39,52)/t29-,30+,31-,32+,33+,34+/m0/s1
InChIKeyMXIZKWOXHKYEDU-NOMPHJLISA-N
MW798.65 g/mol
LogP6.51
Rot. Bonds18

About dibenzyl [(1S,2R,3S,4S,5S,6S)-4-bis(phenylmethoxy)phosphoryloxy-2-dihydroxyphosphinothioyloxy-6-fluoro-3,5-dihydroxycyclohexyl] phosphate

dibenzyl [(1S,2R,3S,4S,5S,6S)-4-bis(phenylmethoxy)phosphoryloxy-2-dihydroxyphosphinothioyloxy-6-fluoro-3,5-dihydroxycyclohexyl] phosphate (PubChem CID 10700517) has the molecular formula C34H38FO13P3S and a molecular weight of 798.65 g/mol. Its IUPAC name is dibenzyl [(1S,2R,3S,4S,5S,6S)-4-bis(phenylmethoxy)phosphoryloxy-2-dihydroxyphosphinothioyloxy-6-fluoro-3,5-dihydroxycyclohexyl] phosphate.

Molecular Properties

Compound Namedibenzyl [(1S,2R,3S,4S,5S,6S)-4-bis(phenylmethoxy)phosphoryloxy-2-dihydroxyphosphinothioyloxy-6-fluoro-3,5-dihydroxycyclohexyl] phosphate
PubChem CID10700517
Molecular FormulaC34H38FO13P3S
Molecular Weight798.65 g/mol
Exact Mass798.12
IUPAC Namedibenzyl [(1S,2R,3S,4S,5S,6S)-4-bis(phenylmethoxy)phosphoryloxy-2-dihydroxyphosphinothioyloxy-6-fluoro-3,5-dihydroxycyclohexyl] phosphate
SMILESO=P(OCc1ccccc1)(OCc1ccccc1)O[C@@H]1[C@H](O)[C@H](F)[C@@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@H](OP(O)(O)=S)[C@H]1O
InChIInChI=1S/C34H38FO13P3S/c35-29-30(36)33(48-51(41,44-23-27-17-9-3-10-18-27)45-24-28-19-11-4-12-20-28)31(37)34(46-49(38,39)52)32(29)47-50(40,42-21-25-13-5-1-6-14-25)43-22-26-15-7-2-8-16-26/h1-20,29-34,36-37H,21-24H2,(H2,38,39,52)/t29-,30+,31-,32+,33+,34+/m0/s1
InChIKeyMXIZKWOXHKYEDU-NOMPHJLISA-N
XLogP6.51
TPSA179.67 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.65
LogP ≤ 56.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze dibenzyl [(1S,2R,3S,4S,5S,6S)-4-bis(phenylmethoxy)phosphoryloxy-2-dihydroxyphosphinothioyloxy-6-fluoro-3,5-dihydroxycyclohexyl] phosphate 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 dibenzyl [(1S,2R,3S,4S,5S,6S)-4-bis(phenylmethoxy)phosphoryloxy-2-dihydroxyphosphinothioyloxy-6-fluoro-3,5-dihydroxycyclohexyl] phosphate?
The IUPAC name of dibenzyl [(1S,2R,3S,4S,5S,6S)-4-bis(phenylmethoxy)phosphoryloxy-2-dihydroxyphosphinothioyloxy-6-fluoro-3,5-dihydroxycyclohexyl] phosphate (CID 10700517) is dibenzyl [(1S,2R,3S,4S,5S,6S)-4-bis(phenylmethoxy)phosphoryloxy-2-dihydroxyphosphinothioyloxy-6-fluoro-3,5-dihydroxycyclohexyl] phosphate.
What is the SMILES notation for dibenzyl [(1S,2R,3S,4S,5S,6S)-4-bis(phenylmethoxy)phosphoryloxy-2-dihydroxyphosphinothioyloxy-6-fluoro-3,5-dihydroxycyclohexyl] phosphate?
The canonical SMILES for dibenzyl [(1S,2R,3S,4S,5S,6S)-4-bis(phenylmethoxy)phosphoryloxy-2-dihydroxyphosphinothioyloxy-6-fluoro-3,5-dihydroxycyclohexyl] phosphate is O=P(OCc1ccccc1)(OCc1ccccc1)O[C@@H]1[C@H](O)[C@H](F)[C@@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@H](OP(O)(O)=S)[C@H]1O.
What is the InChIKey of dibenzyl [(1S,2R,3S,4S,5S,6S)-4-bis(phenylmethoxy)phosphoryloxy-2-dihydroxyphosphinothioyloxy-6-fluoro-3,5-dihydroxycyclohexyl] phosphate?
The InChIKey is MXIZKWOXHKYEDU-NOMPHJLISA-N. The full InChI is InChI=1S/C34H38FO13P3S/c35-29-30(36)33(48-51(41,44-23-27-17-9-3-10-18-27)45-24-28-19-11-4-12-20-28)31(37)34(46-49(38,39)52)32(29)47-50(40,42-21-25-13-5-1-6-14-25)43-22-26-15-7-2-8-16-26/h1-20,29-34,36-37H,21-24H2,(H2,38,39,52)/t29-,30+,31-,32+,33+,34+/m0/s1.
What are the key properties of dibenzyl [(1S,2R,3S,4S,5S,6S)-4-bis(phenylmethoxy)phosphoryloxy-2-dihydroxyphosphinothioyloxy-6-fluoro-3,5-dihydroxycyclohexyl] phosphate?
dibenzyl [(1S,2R,3S,4S,5S,6S)-4-bis(phenylmethoxy)phosphoryloxy-2-dihydroxyphosphinothioyloxy-6-fluoro-3,5-dihydroxycyclohexyl] phosphate has a molecular weight of 798.65 g/mol, XLogP of 6.51, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [(1S,2R,3S,4S,5S,6S)-4-bis(phenylmethoxy)phosphoryloxy-2-dihydroxyphosphinothioyloxy-6-fluoro-3,5-dihydroxycyclohexyl] phosphate is sourced from PubChem (CID 10700517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).