[(2S,3S,4S,5R,6R)-3-[2-cyanoethoxy-[[(2S,3R,4S,5S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]phosphoryl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl 2-cyanoethyl [(2S,3S,4S,5R,6R)-2-[[4-(methylamino)-4-oxobutoxy]methyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate

C95H109N3O23P2 — CID 59036335

IUPAC[(2S,3S,4S,5R,6R)-3-[2-cyanoethoxy-[[(2S,3R,4S,5S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]phosphoryl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl 2-cyanoethyl [(2S,3S,4S,5R,6R)-2-[[4-(methylamino)-4-oxobutoxy]methyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate
SMILESCNC(=O)CCCOC[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OP(=O)(OCCC#N)OC[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OP(=O)(OCCC#N)OC[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O)[C@H]1OCc1ccccc1
InChIInChI=1S/C95H109N3O23P2/c1-98-86(99)50-29-53-103-65-83-92(94(111-63-78-46-25-9-26-47-78)90(109-61-76-42-21-7-22-43-76)81(118-83)67-105-57-72-34-13-3-14-35-72)120-123(102,114-55-31-52-97)116-70-85-93(95(112-64-79-48-27-10-28-49-79)91(110-62-77-44-23-8-24-45-77)82(119-85)68-106-58-73-36-15-4-16-37-73)121-122(101,113-54-30-51-96)115-69-84-89(108-60-75-40-19-6-20-41-75)87(100)88(107-59-74-38-17-5-18-39-74)80(117-84)66-104-56-71-32-11-2-12-33-71/h2-28,32-49,80-85,87-95,100H,29-31,50,53-70H2,1H3,(H,98,99)/t80-,81-,82-,83+,84+,85+,87+,88-,89+,90-,91-,92+,93+,94+,95+,122?,123?/m1/s1
InChIKeyGRDDEDGJUROKDY-OJINDQABSA-N
MW1722.86 g/mol
LogP15.24
Rot. Bonds52

About [(2S,3S,4S,5R,6R)-3-[2-cyanoethoxy-[[(2S,3R,4S,5S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]phosphoryl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl 2-cyanoethyl [(2S,3S,4S,5R,6R)-2-[[4-(methylamino)-4-oxobutoxy]methyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate

[(2S,3S,4S,5R,6R)-3-[2-cyanoethoxy-[[(2S,3R,4S,5S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]phosphoryl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl 2-cyanoethyl [(2S,3S,4S,5R,6R)-2-[[4-(methylamino)-4-oxobutoxy]methyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate (PubChem CID 59036335) has the molecular formula C95H109N3O23P2 and a molecular weight of 1722.86 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-3-[2-cyanoethoxy-[[(2S,3R,4S,5S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]phosphoryl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl 2-cyanoethyl [(2S,3S,4S,5R,6R)-2-[[4-(methylamino)-4-oxobutoxy]methyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6R)-3-[2-cyanoethoxy-[[(2S,3R,4S,5S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]phosphoryl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl 2-cyanoethyl [(2S,3S,4S,5R,6R)-2-[[4-(methylamino)-4-oxobutoxy]methyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate
PubChem CID59036335
Molecular FormulaC95H109N3O23P2
Molecular Weight1722.86 g/mol
Exact Mass1721.69
IUPAC Name[(2S,3S,4S,5R,6R)-3-[2-cyanoethoxy-[[(2S,3R,4S,5S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]phosphoryl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl 2-cyanoethyl [(2S,3S,4S,5R,6R)-2-[[4-(methylamino)-4-oxobutoxy]methyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate
SMILESCNC(=O)CCCOC[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OP(=O)(OCCC#N)OC[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OP(=O)(OCCC#N)OC[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O)[C@H]1OCc1ccccc1
InChIInChI=1S/C95H109N3O23P2/c1-98-86(99)50-29-53-103-65-83-92(94(111-63-78-46-25-9-26-47-78)90(109-61-76-42-21-7-22-43-76)81(118-83)67-105-57-72-34-13-3-14-35-72)120-123(102,114-55-31-52-97)116-70-85-93(95(112-64-79-48-27-10-28-49-79)91(110-62-77-44-23-8-24-45-77)82(119-85)68-106-58-73-36-15-4-16-37-73)121-122(101,113-54-30-51-96)115-69-84-89(108-60-75-40-19-6-20-41-75)87(100)88(107-59-74-38-17-5-18-39-74)80(117-84)66-104-56-71-32-11-2-12-33-71/h2-28,32-49,80-85,87-95,100H,29-31,50,53-70H2,1H3,(H,98,99)/t80-,81-,82-,83+,84+,85+,87+,88-,89+,90-,91-,92+,93+,94+,95+,122?,123?/m1/s1
InChIKeyGRDDEDGJUROKDY-OJINDQABSA-N
XLogP15.24
TPSA306.42 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds52
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001722.86
LogP ≤ 515.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze [(2S,3S,4S,5R,6R)-3-[2-cyanoethoxy-[[(2S,3R,4S,5S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]phosphoryl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl 2-cyanoethyl [(2S,3S,4S,5R,6R)-2-[[4-(methylamino)-4-oxobutoxy]methyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate with MolForge

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Related Compounds

3-bromo-N-methylpropanamide;4-[[(2S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-N-methylbutanamide;[(2S,6R)-2-(hydroxymethyl)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
CID 90847818
[(1S,2S,3S,4R,5S,6S)-2,4-bis[bis(2-cyanoethoxy)phosphoryloxy]-3,5,6-tris(phenylmethoxy)cyclohexyl] bis(2-cyanoethyl) phosphate
CID 10441034
[(2S,6R)-6-[[2-cyanoethoxy-[[(2R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphoryl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl naphthalene-2-carboxylate
CID 59949785
[(2S,3R,4S,5S,6R)-2-dibutoxyphosphoryloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 10886959
[(2S,4S,5S)-2-dibutoxyphosphoryloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 58779858
[(3R,4S,5S,6R)-2-dibutoxyphosphoryloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 101159155
[(2S,3R,4S,5S,6R)-2-dibutoxyphosphoryloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 11456866
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 102396248
2-cyanoethyl [(2R,3R,4R)-1-hydroxy-2,3,4-tris(phenylmethoxy)pentyl] [(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl phosphate
CID 100963673
[(2R,6S)-6-(2-cyanoethoxyphosphanyloxymethyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] benzoate;nickel(2+);propane
CID 59949870
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoic acid
CID 135018017

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-3-[2-cyanoethoxy-[[(2S,3R,4S,5S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]phosphoryl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl 2-cyanoethyl [(2S,3S,4S,5R,6R)-2-[[4-(methylamino)-4-oxobutoxy]methyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate?
The IUPAC name of [(2S,3S,4S,5R,6R)-3-[2-cyanoethoxy-[[(2S,3R,4S,5S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]phosphoryl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl 2-cyanoethyl [(2S,3S,4S,5R,6R)-2-[[4-(methylamino)-4-oxobutoxy]methyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate (CID 59036335) is [(2S,3S,4S,5R,6R)-3-[2-cyanoethoxy-[[(2S,3R,4S,5S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]phosphoryl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl 2-cyanoethyl [(2S,3S,4S,5R,6R)-2-[[4-(methylamino)-4-oxobutoxy]methyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate.
What is the SMILES notation for [(2S,3S,4S,5R,6R)-3-[2-cyanoethoxy-[[(2S,3R,4S,5S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]phosphoryl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl 2-cyanoethyl [(2S,3S,4S,5R,6R)-2-[[4-(methylamino)-4-oxobutoxy]methyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate?
The canonical SMILES for [(2S,3S,4S,5R,6R)-3-[2-cyanoethoxy-[[(2S,3R,4S,5S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]phosphoryl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl 2-cyanoethyl [(2S,3S,4S,5R,6R)-2-[[4-(methylamino)-4-oxobutoxy]methyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate is CNC(=O)CCCOC[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OP(=O)(OCCC#N)OC[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OP(=O)(OCCC#N)OC[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2S,3S,4S,5R,6R)-3-[2-cyanoethoxy-[[(2S,3R,4S,5S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]phosphoryl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl 2-cyanoethyl [(2S,3S,4S,5R,6R)-2-[[4-(methylamino)-4-oxobutoxy]methyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate?
The InChIKey is GRDDEDGJUROKDY-OJINDQABSA-N. The full InChI is InChI=1S/C95H109N3O23P2/c1-98-86(99)50-29-53-103-65-83-92(94(111-63-78-46-25-9-26-47-78)90(109-61-76-42-21-7-22-43-76)81(118-83)67-105-57-72-34-13-3-14-35-72)120-123(102,114-55-31-52-97)116-70-85-93(95(112-64-79-48-27-10-28-49-79)91(110-62-77-44-23-8-24-45-77)82(119-85)68-106-58-73-36-15-4-16-37-73)121-122(101,113-54-30-51-96)115-69-84-89(108-60-75-40-19-6-20-41-75)87(100)88(107-59-74-38-17-5-18-39-74)80(117-84)66-104-56-71-32-11-2-12-33-71/h2-28,32-49,80-85,87-95,100H,29-31,50,53-70H2,1H3,(H,98,99)/t80-,81-,82-,83+,84+,85+,87+,88-,89+,90-,91-,92+,93+,94+,95+,122?,123?/m1/s1.
What are the key properties of [(2S,3S,4S,5R,6R)-3-[2-cyanoethoxy-[[(2S,3R,4S,5S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]phosphoryl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl 2-cyanoethyl [(2S,3S,4S,5R,6R)-2-[[4-(methylamino)-4-oxobutoxy]methyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate?
[(2S,3S,4S,5R,6R)-3-[2-cyanoethoxy-[[(2S,3R,4S,5S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]phosphoryl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl 2-cyanoethyl [(2S,3S,4S,5R,6R)-2-[[4-(methylamino)-4-oxobutoxy]methyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate has a molecular weight of 1722.86 g/mol, XLogP of 15.24, 52 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6R)-3-[2-cyanoethoxy-[[(2S,3R,4S,5S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]phosphoryl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl 2-cyanoethyl [(2S,3S,4S,5R,6R)-2-[[4-(methylamino)-4-oxobutoxy]methyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate is sourced from PubChem (CID 59036335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).