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

C54H70N6O13P2 — CID 101205051

IUPAC3-[[(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
SMILESCCOP(=O)(CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C)C[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C54H70N6O13P2/c1-10-70-75(65,28-25-45-46(30-49(71-45)59-32-38(7)51(62)57-53(59)64)73-74(69-27-14-26-55)60(35(2)3)36(4)5)34-39-29-48(58-31-37(6)50(61)56-52(58)63)72-47(39)33-68-54(40-15-12-11-13-16-40,41-17-21-43(66-8)22-18-41)42-19-23-44(67-9)24-20-42/h11-13,15-24,31-32,35-36,39,45-49H,10,14,25,27-30,33-34H2,1-9H3,(H,56,61,63)(H,57,62,64)/t39-,45-,46+,47-,48-,49-,74?,75?/m1/s1
InChIKeyUVCYYJNLTOPQPS-LLWNVSQSSA-N
MW1073.13 g/mol
LogP8.29
Rot. Bonds25

About 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

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 (PubChem CID 101205051) has the molecular formula C54H70N6O13P2 and a molecular weight of 1073.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[(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
PubChem CID101205051
Molecular FormulaC54H70N6O13P2
Molecular Weight1073.13 g/mol
Exact Mass1072.45
IUPAC Name3-[[(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
SMILESCCOP(=O)(CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C)C[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C54H70N6O13P2/c1-10-70-75(65,28-25-45-46(30-49(71-45)59-32-38(7)51(62)57-53(59)64)73-74(69-27-14-26-55)60(35(2)3)36(4)5)34-39-29-48(58-31-37(6)50(61)56-52(58)63)72-47(39)33-68-54(40-15-12-11-13-16-40,41-17-21-43(66-8)22-18-41)42-19-23-44(67-9)24-20-42/h11-13,15-24,31-32,35-36,39,45-49H,10,14,25,27-30,33-34H2,1-9H3,(H,56,61,63)(H,57,62,64)/t39-,45-,46+,47-,48-,49-,74?,75?/m1/s1
InChIKeyUVCYYJNLTOPQPS-LLWNVSQSSA-N
XLogP8.29
TPSA227.66 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.13
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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,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 with MolForge

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Launch Full Analysis

Related Compounds

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
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]-[(2R,3R,5R)-2-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 172642877
3-[[di(propan-2-yl)amino]-[2-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-5-[5-(1-methyltriazol-4-yl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 160568665
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,3S,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-5-[4-(2-methylpropylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 101038036
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,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-(3-diethoxyphosphorylpropyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 178052169
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]pyrimidine-5-carboxamide
CID 11636528
3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 165366902
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOP(=O)(CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C)C[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of 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?
The InChIKey is UVCYYJNLTOPQPS-LLWNVSQSSA-N. The full InChI is InChI=1S/C54H70N6O13P2/c1-10-70-75(65,28-25-45-46(30-49(71-45)59-32-38(7)51(62)57-53(59)64)73-74(69-27-14-26-55)60(35(2)3)36(4)5)34-39-29-48(58-31-37(6)50(61)56-52(58)63)72-47(39)33-68-54(40-15-12-11-13-16-40,41-17-21-43(66-8)22-18-41)42-19-23-44(67-9)24-20-42/h11-13,15-24,31-32,35-36,39,45-49H,10,14,25,27-30,33-34H2,1-9H3,(H,56,61,63)(H,57,62,64)/t39-,45-,46+,47-,48-,49-,74?,75?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1073.13 g/mol, XLogP of 8.29, 25 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101205051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).