dibenzyl [(1S)-1-[(2R)-3,4-bis(2,1,3-benzothiadiazol-5-ylmethoxy)-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate

C34H29N4O9PS2 — CID 71262029

IUPACdibenzyl [(1S)-1-[(2R)-3,4-bis(2,1,3-benzothiadiazol-5-ylmethoxy)-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate
SMILESO=C1O[C@H]([C@H](CO)OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OCc2ccc3nsnc3c2)=C1OCc1ccc2nsnc2c1
InChIInChI=1S/C34H29N4O9PS2/c39-17-30(47-48(41,44-20-22-7-3-1-4-8-22)45-21-23-9-5-2-6-10-23)31-32(42-18-24-11-13-26-28(15-24)37-49-35-26)33(34(40)46-31)43-19-25-12-14-27-29(16-25)38-50-36-27/h1-16,30-31,39H,17-21H2/t30-,31+/m0/s1
InChIKeyPTTDSYYUIPZZCF-IOWSJCHKSA-N
MW732.73 g/mol
LogP6.49
Rot. Bonds16

About dibenzyl [(1S)-1-[(2R)-3,4-bis(2,1,3-benzothiadiazol-5-ylmethoxy)-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate

dibenzyl [(1S)-1-[(2R)-3,4-bis(2,1,3-benzothiadiazol-5-ylmethoxy)-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate (PubChem CID 71262029) has the molecular formula C34H29N4O9PS2 and a molecular weight of 732.73 g/mol. Its IUPAC name is dibenzyl [(1S)-1-[(2R)-3,4-bis(2,1,3-benzothiadiazol-5-ylmethoxy)-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate.

Molecular Properties

Compound Namedibenzyl [(1S)-1-[(2R)-3,4-bis(2,1,3-benzothiadiazol-5-ylmethoxy)-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate
PubChem CID71262029
Molecular FormulaC34H29N4O9PS2
Molecular Weight732.73 g/mol
Exact Mass732.11
IUPAC Namedibenzyl [(1S)-1-[(2R)-3,4-bis(2,1,3-benzothiadiazol-5-ylmethoxy)-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate
SMILESO=C1O[C@H]([C@H](CO)OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OCc2ccc3nsnc3c2)=C1OCc1ccc2nsnc2c1
InChIInChI=1S/C34H29N4O9PS2/c39-17-30(47-48(41,44-20-22-7-3-1-4-8-22)45-21-23-9-5-2-6-10-23)31-32(42-18-24-11-13-26-28(15-24)37-49-35-26)33(34(40)46-31)43-19-25-12-14-27-29(16-25)38-50-36-27/h1-16,30-31,39H,17-21H2/t30-,31+/m0/s1
InChIKeyPTTDSYYUIPZZCF-IOWSJCHKSA-N
XLogP6.49
TPSA161.31 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.73
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl [2-hydroxy-1-[5-oxo-3,4-bis(thiophen-3-ylmethoxy)-2H-furan-2-yl]ethyl] phosphate
CID 78056578
dibenzyl [1-[3,4-bis[(3-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate
CID 78056592
[(1S)-1-[(2R)-3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(4-fluorophenyl)methyl] phosphate
CID 71261955
dibenzyl [(1S)-1-[(2R)-3,4-bis[(3-nitrophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate
CID 71609408
[(1S)-1-[(2R)-3,4-bis[(3-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(3-methoxyphenyl)methyl] phosphate
CID 71261946
[1-[3,4-bis[[4-(methylamino)phenyl]methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[[4-(methylamino)phenyl]methyl] phosphate
CID 78056547
dibenzyl [1-(3-hepta-3,5-dienoxy-5-oxo-4-phenylmethoxy-2H-furan-2-yl)-2-hydroxyethyl] phosphate
CID 123812454
[1-[3,4-bis[(4-methylphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate
CID 78056613
[1-[3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate
CID 78056602
[1-[3,4-bis[(2-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(2-fluorophenyl)methyl] phosphate
CID 78056531
[1-[3,4-bis[(4-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate
CID 78056604
[(1S)-1-[(2R)-3,4-bis[(4-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate
CID 71262036

Frequently Asked Questions

What is the IUPAC name of dibenzyl [(1S)-1-[(2R)-3,4-bis(2,1,3-benzothiadiazol-5-ylmethoxy)-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate?
The IUPAC name of dibenzyl [(1S)-1-[(2R)-3,4-bis(2,1,3-benzothiadiazol-5-ylmethoxy)-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate (CID 71262029) is dibenzyl [(1S)-1-[(2R)-3,4-bis(2,1,3-benzothiadiazol-5-ylmethoxy)-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate.
What is the SMILES notation for dibenzyl [(1S)-1-[(2R)-3,4-bis(2,1,3-benzothiadiazol-5-ylmethoxy)-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate?
The canonical SMILES for dibenzyl [(1S)-1-[(2R)-3,4-bis(2,1,3-benzothiadiazol-5-ylmethoxy)-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate is O=C1O[C@H]([C@H](CO)OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OCc2ccc3nsnc3c2)=C1OCc1ccc2nsnc2c1.
What is the InChIKey of dibenzyl [(1S)-1-[(2R)-3,4-bis(2,1,3-benzothiadiazol-5-ylmethoxy)-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate?
The InChIKey is PTTDSYYUIPZZCF-IOWSJCHKSA-N. The full InChI is InChI=1S/C34H29N4O9PS2/c39-17-30(47-48(41,44-20-22-7-3-1-4-8-22)45-21-23-9-5-2-6-10-23)31-32(42-18-24-11-13-26-28(15-24)37-49-35-26)33(34(40)46-31)43-19-25-12-14-27-29(16-25)38-50-36-27/h1-16,30-31,39H,17-21H2/t30-,31+/m0/s1.
What are the key properties of dibenzyl [(1S)-1-[(2R)-3,4-bis(2,1,3-benzothiadiazol-5-ylmethoxy)-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate?
dibenzyl [(1S)-1-[(2R)-3,4-bis(2,1,3-benzothiadiazol-5-ylmethoxy)-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate has a molecular weight of 732.73 g/mol, XLogP of 6.49, 16 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [(1S)-1-[(2R)-3,4-bis(2,1,3-benzothiadiazol-5-ylmethoxy)-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate is sourced from PubChem (CID 71262029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).