[5-[5-[5-aminopentoxy(phenylmethoxy)phosphanyl]oxy-2,3,4-tris(phenylmethoxy)pentoxy]-4-fluoro-2-(phenylmethoxymethyl)oxolan-3-yl] benzyl [5-[3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2,3,4-tris(phenylmethoxy)pentyl] phosphite

C102H115F2NO19P2 — CID 134222076

IUPAC[5-[5-[5-aminopentoxy(phenylmethoxy)phosphanyl]oxy-2,3,4-tris(phenylmethoxy)pentoxy]-4-fluoro-2-(phenylmethoxymethyl)oxolan-3-yl] benzyl [5-[3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2,3,4-tris(phenylmethoxy)pentyl] phosphite
SMILESNCCCCCOP(OCc1ccccc1)OCC(OCc1ccccc1)C(OCc1ccccc1)C(COC1OC(COCc2ccccc2)C(OP(OCc2ccccc2)OCC(OCc2ccccc2)C(OCc2ccccc2)C(COC2OC(COCc3ccccc3)C(OCc3ccccc3)C2F)OCc2ccccc2)C1F)OCc1ccccc1
InChIInChI=1S/C102H115F2NO19P2/c103-95-99(114-69-86-53-29-9-30-54-86)93(72-106-61-78-37-13-1-14-38-78)122-101(95)115-74-89(108-63-80-41-17-3-18-42-80)98(113-68-85-51-27-8-28-52-85)92(111-66-83-47-23-6-24-48-83)77-121-126(119-71-88-57-33-11-34-58-88)124-100-94(73-107-62-79-39-15-2-16-40-79)123-102(96(100)104)116-75-90(109-64-81-43-19-4-20-44-81)97(112-67-84-49-25-7-26-50-84)91(110-65-82-45-21-5-22-46-82)76-120-125(117-60-36-12-35-59-105)118-70-87-55-31-10-32-56-87/h1-11,13-34,37-58,89-102H,12,35-36,59-77,105H2
InChIKeyMQSHJBJVLGVQQT-UHFFFAOYSA-N
MW1758.97 g/mol
LogP20.13
Rot. Bonds59

About [5-[5-[5-aminopentoxy(phenylmethoxy)phosphanyl]oxy-2,3,4-tris(phenylmethoxy)pentoxy]-4-fluoro-2-(phenylmethoxymethyl)oxolan-3-yl] benzyl [5-[3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2,3,4-tris(phenylmethoxy)pentyl] phosphite

[5-[5-[5-aminopentoxy(phenylmethoxy)phosphanyl]oxy-2,3,4-tris(phenylmethoxy)pentoxy]-4-fluoro-2-(phenylmethoxymethyl)oxolan-3-yl] benzyl [5-[3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2,3,4-tris(phenylmethoxy)pentyl] phosphite (PubChem CID 134222076) has the molecular formula C102H115F2NO19P2 and a molecular weight of 1758.97 g/mol. Its IUPAC name is [5-[5-[5-aminopentoxy(phenylmethoxy)phosphanyl]oxy-2,3,4-tris(phenylmethoxy)pentoxy]-4-fluoro-2-(phenylmethoxymethyl)oxolan-3-yl] benzyl [5-[3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2,3,4-tris(phenylmethoxy)pentyl] phosphite.

Molecular Properties

Compound Name[5-[5-[5-aminopentoxy(phenylmethoxy)phosphanyl]oxy-2,3,4-tris(phenylmethoxy)pentoxy]-4-fluoro-2-(phenylmethoxymethyl)oxolan-3-yl] benzyl [5-[3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2,3,4-tris(phenylmethoxy)pentyl] phosphite
PubChem CID134222076
Molecular FormulaC102H115F2NO19P2
Molecular Weight1758.97 g/mol
Exact Mass1757.75
IUPAC Name[5-[5-[5-aminopentoxy(phenylmethoxy)phosphanyl]oxy-2,3,4-tris(phenylmethoxy)pentoxy]-4-fluoro-2-(phenylmethoxymethyl)oxolan-3-yl] benzyl [5-[3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2,3,4-tris(phenylmethoxy)pentyl] phosphite
SMILESNCCCCCOP(OCc1ccccc1)OCC(OCc1ccccc1)C(OCc1ccccc1)C(COC1OC(COCc2ccccc2)C(OP(OCc2ccccc2)OCC(OCc2ccccc2)C(OCc2ccccc2)C(COC2OC(COCc3ccccc3)C(OCc3ccccc3)C2F)OCc2ccccc2)C1F)OCc1ccccc1
InChIInChI=1S/C102H115F2NO19P2/c103-95-99(114-69-86-53-29-9-30-54-86)93(72-106-61-78-37-13-1-14-38-78)122-101(95)115-74-89(108-63-80-41-17-3-18-42-80)98(113-68-85-51-27-8-28-52-85)92(111-66-83-47-23-6-24-48-83)77-121-126(119-71-88-57-33-11-34-58-88)124-100-94(73-107-62-79-39-15-2-16-40-79)123-102(96(100)104)116-75-90(109-64-81-43-19-4-20-44-81)97(112-67-84-49-25-7-26-50-84)91(110-65-82-45-21-5-22-46-82)76-120-125(117-60-36-12-35-59-105)118-70-87-55-31-10-32-56-87/h1-11,13-34,37-58,89-102H,12,35-36,59-77,105H2
InChIKeyMQSHJBJVLGVQQT-UHFFFAOYSA-N
XLogP20.13
TPSA201.39 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds59
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001758.97
LogP ≤ 520.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [5-[5-[5-aminopentoxy(phenylmethoxy)phosphanyl]oxy-2,3,4-tris(phenylmethoxy)pentoxy]-4-fluoro-2-(phenylmethoxymethyl)oxolan-3-yl] benzyl [5-[3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2,3,4-tris(phenylmethoxy)pentyl] phosphite with MolForge

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Related Compounds

[4-fluoro-5-[5-[[4-fluoro-5-[5-hydroxy-2,3,4-tris(phenylmethoxy)pentoxy]-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-phenylmethoxyphosphanyl]oxy-2,3,4-tris(phenylmethoxy)pentoxy]-2-(phenylmethoxymethyl)oxolan-3-yl] 4-oxopentanoate
CID 134221745
[5-[5-[[5-[5-hydroxy-2,3,4-tris(phenylmethoxy)pentoxy]-4-methoxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-phenylmethoxyphosphanyl]oxy-2,3,4-tris(phenylmethoxy)pentoxy]-4-methoxy-2-(phenylmethoxymethyl)oxolan-3-yl] 4-oxopentanoate
CID 134221723
(2R,3R,4R,5R)-4-phenylmethoxy-2-(phenylmethoxymethyl)-3-prop-2-enoxy-5-[(2S,3R,4R)-2,3,4-tris(phenylmethoxy)-5-prop-2-enoxypentoxy]oxolane
CID 14211901
(3R,4R,5R)-3-fluoro-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 126693162
(2S,3R,4R,5S)-3-fluoro-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 118336610
(2R,3S,4S)-4-amino-3-phenylmethoxy-5-[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentan-2-ol
CID 174135985
1,3-bis[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-ol
CID 59819467
6-[[2-[1-(5-aminopentoxy)-1-hydroxy-5-methyl-3,4,6-tris(phenylmethoxy)hexan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methyl]-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 166890968
[(2R,3R,4R,5S,6R)-3-acetamido-5-fluoro-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] dibenzyl phosphite
CID 11422362
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-propan-2-yloxyoxolane
CID 14702693
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(3S,4R,5R)-3-fluoro-2-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 130316791

Frequently Asked Questions

What is the IUPAC name of [5-[5-[5-aminopentoxy(phenylmethoxy)phosphanyl]oxy-2,3,4-tris(phenylmethoxy)pentoxy]-4-fluoro-2-(phenylmethoxymethyl)oxolan-3-yl] benzyl [5-[3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2,3,4-tris(phenylmethoxy)pentyl] phosphite?
The IUPAC name of [5-[5-[5-aminopentoxy(phenylmethoxy)phosphanyl]oxy-2,3,4-tris(phenylmethoxy)pentoxy]-4-fluoro-2-(phenylmethoxymethyl)oxolan-3-yl] benzyl [5-[3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2,3,4-tris(phenylmethoxy)pentyl] phosphite (CID 134222076) is [5-[5-[5-aminopentoxy(phenylmethoxy)phosphanyl]oxy-2,3,4-tris(phenylmethoxy)pentoxy]-4-fluoro-2-(phenylmethoxymethyl)oxolan-3-yl] benzyl [5-[3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2,3,4-tris(phenylmethoxy)pentyl] phosphite.
What is the SMILES notation for [5-[5-[5-aminopentoxy(phenylmethoxy)phosphanyl]oxy-2,3,4-tris(phenylmethoxy)pentoxy]-4-fluoro-2-(phenylmethoxymethyl)oxolan-3-yl] benzyl [5-[3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2,3,4-tris(phenylmethoxy)pentyl] phosphite?
The canonical SMILES for [5-[5-[5-aminopentoxy(phenylmethoxy)phosphanyl]oxy-2,3,4-tris(phenylmethoxy)pentoxy]-4-fluoro-2-(phenylmethoxymethyl)oxolan-3-yl] benzyl [5-[3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2,3,4-tris(phenylmethoxy)pentyl] phosphite is NCCCCCOP(OCc1ccccc1)OCC(OCc1ccccc1)C(OCc1ccccc1)C(COC1OC(COCc2ccccc2)C(OP(OCc2ccccc2)OCC(OCc2ccccc2)C(OCc2ccccc2)C(COC2OC(COCc3ccccc3)C(OCc3ccccc3)C2F)OCc2ccccc2)C1F)OCc1ccccc1.
What is the InChIKey of [5-[5-[5-aminopentoxy(phenylmethoxy)phosphanyl]oxy-2,3,4-tris(phenylmethoxy)pentoxy]-4-fluoro-2-(phenylmethoxymethyl)oxolan-3-yl] benzyl [5-[3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2,3,4-tris(phenylmethoxy)pentyl] phosphite?
The InChIKey is MQSHJBJVLGVQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H115F2NO19P2/c103-95-99(114-69-86-53-29-9-30-54-86)93(72-106-61-78-37-13-1-14-38-78)122-101(95)115-74-89(108-63-80-41-17-3-18-42-80)98(113-68-85-51-27-8-28-52-85)92(111-66-83-47-23-6-24-48-83)77-121-126(119-71-88-57-33-11-34-58-88)124-100-94(73-107-62-79-39-15-2-16-40-79)123-102(96(100)104)116-75-90(109-64-81-43-19-4-20-44-81)97(112-67-84-49-25-7-26-50-84)91(110-65-82-45-21-5-22-46-82)76-120-125(117-60-36-12-35-59-105)118-70-87-55-31-10-32-56-87/h1-11,13-34,37-58,89-102H,12,35-36,59-77,105H2.
What are the key properties of [5-[5-[5-aminopentoxy(phenylmethoxy)phosphanyl]oxy-2,3,4-tris(phenylmethoxy)pentoxy]-4-fluoro-2-(phenylmethoxymethyl)oxolan-3-yl] benzyl [5-[3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2,3,4-tris(phenylmethoxy)pentyl] phosphite?
[5-[5-[5-aminopentoxy(phenylmethoxy)phosphanyl]oxy-2,3,4-tris(phenylmethoxy)pentoxy]-4-fluoro-2-(phenylmethoxymethyl)oxolan-3-yl] benzyl [5-[3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2,3,4-tris(phenylmethoxy)pentyl] phosphite has a molecular weight of 1758.97 g/mol, XLogP of 20.13, 59 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[5-aminopentoxy(phenylmethoxy)phosphanyl]oxy-2,3,4-tris(phenylmethoxy)pentoxy]-4-fluoro-2-(phenylmethoxymethyl)oxolan-3-yl] benzyl [5-[3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2,3,4-tris(phenylmethoxy)pentyl] phosphite is sourced from PubChem (CID 134222076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).