3-[[(2R,3R,4R,5R)-5-[(2S,3R,4R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-2,3,4-tris(phenylmethoxy)pentoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C75H85N2O12P — CID 10898519

IUPAC3-[[(2R,3R,4R,5R)-5-[(2S,3R,4R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-2,3,4-tris(phenylmethoxy)pentoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCOc1ccc(C(OC[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@H]2OCc2ccccc2)OCc2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C75H85N2O12P/c1-56(2)77(57(3)4)90(87-47-25-46-76)89-72-70(53-80-48-58-26-13-7-14-27-58)88-74(73(72)84-52-62-34-21-11-22-35-62)85-54-68(81-49-59-28-15-8-16-29-59)71(83-51-61-32-19-10-20-33-61)69(82-50-60-30-17-9-18-31-60)55-86-75(63-36-23-12-24-37-63,64-38-42-66(78-5)43-39-64)65-40-44-67(79-6)45-41-65/h7-24,26-45,56-57,68-74H,25,47-55H2,1-6H3/t68-,69+,70+,71-,72+,73+,74+,90?/m0/s1
InChIKeyMWNJGNRRRODJGO-HYSRJOMPSA-N
MW1237.48 g/mol
LogP14.97
Rot. Bonds37

About 3-[[(2R,3R,4R,5R)-5-[(2S,3R,4R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-2,3,4-tris(phenylmethoxy)pentoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2R,3R,4R,5R)-5-[(2S,3R,4R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-2,3,4-tris(phenylmethoxy)pentoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 10898519) has the molecular formula C75H85N2O12P and a molecular weight of 1237.48 g/mol. Its IUPAC name is 3-[[(2R,3R,4R,5R)-5-[(2S,3R,4R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-2,3,4-tris(phenylmethoxy)pentoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[(2R,3R,4R,5R)-5-[(2S,3R,4R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-2,3,4-tris(phenylmethoxy)pentoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
PubChem CID10898519
Molecular FormulaC75H85N2O12P
Molecular Weight1237.48 g/mol
Exact Mass1236.58
IUPAC Name3-[[(2R,3R,4R,5R)-5-[(2S,3R,4R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-2,3,4-tris(phenylmethoxy)pentoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCOc1ccc(C(OC[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@H]2OCc2ccccc2)OCc2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C75H85N2O12P/c1-56(2)77(57(3)4)90(87-47-25-46-76)89-72-70(53-80-48-58-26-13-7-14-27-58)88-74(73(72)84-52-62-34-21-11-22-35-62)85-54-68(81-49-59-28-15-8-16-29-59)71(83-51-61-32-19-10-20-33-61)69(82-50-60-30-17-9-18-31-60)55-86-75(63-36-23-12-24-37-63,64-38-42-66(78-5)43-39-64)65-40-44-67(79-6)45-41-65/h7-24,26-45,56-57,68-74H,25,47-55H2,1-6H3/t68-,69+,70+,71-,72+,73+,74+,90?/m0/s1
InChIKeyMWNJGNRRRODJGO-HYSRJOMPSA-N
XLogP14.97
TPSA137.79 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds37
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001237.48
LogP ≤ 514.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-[[(2R,3R,4R,5R)-5-[(2S,3R,4R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-2,3,4-tris(phenylmethoxy)pentoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile with MolForge

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Related Compounds

3-[[di(propan-2-yl)amino]-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphosphanyl]oxypropanenitrile
CID 102030990
3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 85448574
3-[[di(propan-2-yl)amino]-[2-[2-[(4-methoxyphenyl)-diphenylmethoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile
CID 166138054
3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(4-phenylphenyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 11205017
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-phenylmethoxyoxolan-2-yl]purin-6-yl]acetamide
CID 88959288
3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,3,4,5,6-pentafluorophenyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 13009617
3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 10303642
3-[[(2R,3S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 10189291
3-[[(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 118481712
3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 174090285
3-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethoxymethoxy]propanenitrile
CID 90254616
3-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,3-dihydropyrrol-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 118491518

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R,4R,5R)-5-[(2S,3R,4R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-2,3,4-tris(phenylmethoxy)pentoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[(2R,3R,4R,5R)-5-[(2S,3R,4R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-2,3,4-tris(phenylmethoxy)pentoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 10898519) is 3-[[(2R,3R,4R,5R)-5-[(2S,3R,4R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-2,3,4-tris(phenylmethoxy)pentoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[(2R,3R,4R,5R)-5-[(2S,3R,4R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-2,3,4-tris(phenylmethoxy)pentoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[(2R,3R,4R,5R)-5-[(2S,3R,4R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-2,3,4-tris(phenylmethoxy)pentoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(OC[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@H]2OCc2ccccc2)OCc2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[[(2R,3R,4R,5R)-5-[(2S,3R,4R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-2,3,4-tris(phenylmethoxy)pentoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The InChIKey is MWNJGNRRRODJGO-HYSRJOMPSA-N. The full InChI is InChI=1S/C75H85N2O12P/c1-56(2)77(57(3)4)90(87-47-25-46-76)89-72-70(53-80-48-58-26-13-7-14-27-58)88-74(73(72)84-52-62-34-21-11-22-35-62)85-54-68(81-49-59-28-15-8-16-29-59)71(83-51-61-32-19-10-20-33-61)69(82-50-60-30-17-9-18-31-60)55-86-75(63-36-23-12-24-37-63,64-38-42-66(78-5)43-39-64)65-40-44-67(79-6)45-41-65/h7-24,26-45,56-57,68-74H,25,47-55H2,1-6H3/t68-,69+,70+,71-,72+,73+,74+,90?/m0/s1.
What are the key properties of 3-[[(2R,3R,4R,5R)-5-[(2S,3R,4R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-2,3,4-tris(phenylmethoxy)pentoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
3-[[(2R,3R,4R,5R)-5-[(2S,3R,4R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-2,3,4-tris(phenylmethoxy)pentoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 1237.48 g/mol, XLogP of 14.97, 37 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3R,4R,5R)-5-[(2S,3R,4R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-2,3,4-tris(phenylmethoxy)pentoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 10898519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).