3-[[(2R,3R,4R,5R)-8-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-3-methoxy-8,14,16-trioxo-7,9,18-trioxa-1,15-diaza-8λ5-phosphatricyclo[11.3.1.12,5]octadec-13(17)-en-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C53H66N6O16P2 — CID 10653763

IUPAC3-[[(2R,3R,4R,5R)-8-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-3-methoxy-8,14,16-trioxo-7,9,18-trioxa-1,15-diaza-8λ5-phosphatricyclo[11.3.1.12,5]octadec-13(17)-en-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP2(=O)OCCCc3cn(c(=O)[nH]c3=O)[C@@H]3O[C@H](CO2)[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@H]3OC)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C53H66N6O16P2/c1-33(2)59(34(3)4)76(69-26-13-25-54)74-46-44-32-71-77(64,70-27-12-14-36-30-58(52(63)56-49(36)61)50(73-44)47(46)67-8)75-42-28-45(57-29-35(5)48(60)55-51(57)62)72-43(42)31-68-53(37-15-10-9-11-16-37,38-17-21-40(65-6)22-18-38)39-19-23-41(66-7)24-20-39/h9-11,15-24,29-30,33-34,42-47,50H,12-14,26-28,31-32H2,1-8H3,(H,55,60,62)(H,56,61,63)/t42-,43+,44+,45+,46+,47+,50+,76?,77?/m0/s1
InChIKeyQZDPGKOGMKRSGM-BTHILOCZSA-N
MW1105.08 g/mol
LogP6.75
Rot. Bonds20

About 3-[[(2R,3R,4R,5R)-8-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-3-methoxy-8,14,16-trioxo-7,9,18-trioxa-1,15-diaza-8λ5-phosphatricyclo[11.3.1.12,5]octadec-13(17)-en-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2R,3R,4R,5R)-8-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-3-methoxy-8,14,16-trioxo-7,9,18-trioxa-1,15-diaza-8λ5-phosphatricyclo[11.3.1.12,5]octadec-13(17)-en-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 10653763) has the molecular formula C53H66N6O16P2 and a molecular weight of 1105.08 g/mol. Its IUPAC name is 3-[[(2R,3R,4R,5R)-8-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-3-methoxy-8,14,16-trioxo-7,9,18-trioxa-1,15-diaza-8λ5-phosphatricyclo[11.3.1.12,5]octadec-13(17)-en-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[(2R,3R,4R,5R)-8-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-3-methoxy-8,14,16-trioxo-7,9,18-trioxa-1,15-diaza-8λ5-phosphatricyclo[11.3.1.12,5]octadec-13(17)-en-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
PubChem CID10653763
Molecular FormulaC53H66N6O16P2
Molecular Weight1105.08 g/mol
Exact Mass1104.40
IUPAC Name3-[[(2R,3R,4R,5R)-8-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-3-methoxy-8,14,16-trioxo-7,9,18-trioxa-1,15-diaza-8λ5-phosphatricyclo[11.3.1.12,5]octadec-13(17)-en-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP2(=O)OCCCc3cn(c(=O)[nH]c3=O)[C@@H]3O[C@H](CO2)[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@H]3OC)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C53H66N6O16P2/c1-33(2)59(34(3)4)76(69-26-13-25-54)74-46-44-32-71-77(64,70-27-12-14-36-30-58(52(63)56-49(36)61)50(73-44)47(46)67-8)75-42-28-45(57-29-35(5)48(60)55-51(57)62)72-43(42)31-68-53(37-15-10-9-11-16-37,38-17-21-40(65-6)22-18-38)39-19-23-41(66-7)24-20-39/h9-11,15-24,29-30,33-34,42-47,50H,12-14,26-28,31-32H2,1-8H3,(H,55,60,62)(H,56,61,63)/t42-,43+,44+,45+,46+,47+,50+,76?,77?/m0/s1
InChIKeyQZDPGKOGMKRSGM-BTHILOCZSA-N
XLogP6.75
TPSA255.35 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.08
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

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)-8-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-3-methoxy-8,14,16-trioxo-7,9,18-trioxa-1,15-diaza-8λ5-phosphatricyclo[11.3.1.12,5]octadec-13(17)-en-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile with MolForge

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Related Compounds

3-[[(2R,3S,5R)-2-[[(2S,7aR,8R,10R,10aS)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-(2,4-dioxopyrimidin-1-yl)-2-oxo-4,5,6,7,7a,8,10,10a-octahydrofuro[3,4-d][1,3,2]dioxaphosphonin-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 11366740
3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 165366561
3-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 70039052
3-[[(2R,3S,5R)-2-[[(1S,2S,4R,6R,7S,8R,9R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-methyl-9-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxo-3,5,10-trioxa-4λ5-phosphatricyclo[4.4.0.02,8]decan-4-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 42639675
ethyl 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate
CID 10724056
3-[[di(propan-2-yl)amino]-[[(2S,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]phosphanyl]oxypropanenitrile
CID 10652394
[2-(acetyloxymethyl)-4-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-3-ynyl] acetate
CID 20614229
5-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,2-dimethylpentanethioic S-acid
CID 87690824
3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 75534954
3-[[(2R,3R,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 101221380
3-[[(2R,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 168510296
3-[[(2R,3S,5R)-2-[2-[[(2S,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl-ethoxyphosphoryl]ethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 101205051

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R,4R,5R)-8-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-3-methoxy-8,14,16-trioxo-7,9,18-trioxa-1,15-diaza-8λ5-phosphatricyclo[11.3.1.12,5]octadec-13(17)-en-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[(2R,3R,4R,5R)-8-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-3-methoxy-8,14,16-trioxo-7,9,18-trioxa-1,15-diaza-8λ5-phosphatricyclo[11.3.1.12,5]octadec-13(17)-en-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 10653763) is 3-[[(2R,3R,4R,5R)-8-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-3-methoxy-8,14,16-trioxo-7,9,18-trioxa-1,15-diaza-8λ5-phosphatricyclo[11.3.1.12,5]octadec-13(17)-en-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[(2R,3R,4R,5R)-8-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-3-methoxy-8,14,16-trioxo-7,9,18-trioxa-1,15-diaza-8λ5-phosphatricyclo[11.3.1.12,5]octadec-13(17)-en-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[(2R,3R,4R,5R)-8-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-3-methoxy-8,14,16-trioxo-7,9,18-trioxa-1,15-diaza-8λ5-phosphatricyclo[11.3.1.12,5]octadec-13(17)-en-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP2(=O)OCCCc3cn(c(=O)[nH]c3=O)[C@@H]3O[C@H](CO2)[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@H]3OC)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[[(2R,3R,4R,5R)-8-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-3-methoxy-8,14,16-trioxo-7,9,18-trioxa-1,15-diaza-8λ5-phosphatricyclo[11.3.1.12,5]octadec-13(17)-en-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The InChIKey is QZDPGKOGMKRSGM-BTHILOCZSA-N. The full InChI is InChI=1S/C53H66N6O16P2/c1-33(2)59(34(3)4)76(69-26-13-25-54)74-46-44-32-71-77(64,70-27-12-14-36-30-58(52(63)56-49(36)61)50(73-44)47(46)67-8)75-42-28-45(57-29-35(5)48(60)55-51(57)62)72-43(42)31-68-53(37-15-10-9-11-16-37,38-17-21-40(65-6)22-18-38)39-19-23-41(66-7)24-20-39/h9-11,15-24,29-30,33-34,42-47,50H,12-14,26-28,31-32H2,1-8H3,(H,55,60,62)(H,56,61,63)/t42-,43+,44+,45+,46+,47+,50+,76?,77?/m0/s1.
What are the key properties of 3-[[(2R,3R,4R,5R)-8-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-3-methoxy-8,14,16-trioxo-7,9,18-trioxa-1,15-diaza-8λ5-phosphatricyclo[11.3.1.12,5]octadec-13(17)-en-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
3-[[(2R,3R,4R,5R)-8-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-3-methoxy-8,14,16-trioxo-7,9,18-trioxa-1,15-diaza-8λ5-phosphatricyclo[11.3.1.12,5]octadec-13(17)-en-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 1105.08 g/mol, XLogP of 6.75, 20 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3R,4R,5R)-8-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-3-methoxy-8,14,16-trioxo-7,9,18-trioxa-1,15-diaza-8λ5-phosphatricyclo[11.3.1.12,5]octadec-13(17)-en-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 10653763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).