[3-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,6-dioxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrimidin-1-yl]methyl 2,2-dimethylpropanoate

C52H69N4O16P — CID 101337753

IUPAC[3-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,6-dioxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrimidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(=O)n(COC(=O)C(C)(C)C)c3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C52H69N4O16P/c1-32(2)56(33(3)4)73(69-25-13-24-53)72-40-26-43(54-27-34(29-66-48-46(60)45(59)44(58)41(28-57)71-48)47(61)55(50(54)63)31-67-49(62)51(5,6)7)70-42(40)30-68-52(35-14-11-10-12-15-35,36-16-20-38(64-8)21-17-36)37-18-22-39(65-9)23-19-37/h10-12,14-23,27,32-33,40-46,48,57-60H,13,25-26,28-31H2,1-9H3/t40-,41+,42+,43+,44+,45-,46+,48+,73?/m0/s1
InChIKeyYTUGUMNRYUXDHZ-MRQHJFFISA-N
MW1037.11 g/mol
LogP4.85
Rot. Bonds23

About [3-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,6-dioxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrimidin-1-yl]methyl 2,2-dimethylpropanoate

[3-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,6-dioxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrimidin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 101337753) has the molecular formula C52H69N4O16P and a molecular weight of 1037.11 g/mol. Its IUPAC name is [3-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,6-dioxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrimidin-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,6-dioxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrimidin-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID101337753
Molecular FormulaC52H69N4O16P
Molecular Weight1037.11 g/mol
Exact Mass1036.44
IUPAC Name[3-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,6-dioxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrimidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(=O)n(COC(=O)C(C)(C)C)c3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C52H69N4O16P/c1-32(2)56(33(3)4)73(69-25-13-24-53)72-40-26-43(54-27-34(29-66-48-46(60)45(59)44(58)41(28-57)71-48)47(61)55(50(54)63)31-67-49(62)51(5,6)7)70-42(40)30-68-52(35-14-11-10-12-15-35,36-16-20-38(64-8)21-17-36)37-18-22-39(65-9)23-19-37/h10-12,14-23,27,32-33,40-46,48,57-60H,13,25-26,28-31H2,1-9H3/t40-,41+,42+,43+,44+,45-,46+,48+,73?/m0/s1
InChIKeyYTUGUMNRYUXDHZ-MRQHJFFISA-N
XLogP4.85
TPSA252.09 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.11
LogP ≤ 54.85
H-Bond Donors ≤ 54
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,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,6-dioxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrimidin-1-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxy]oxan-2-yl]methyl benzoate
CID 23420921
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-[[(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
3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2,4-dioxo-3-[2-oxo-2-[4-tri(propan-2-yl)silyloxyphenyl]ethyl]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 102106640
3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-oxo-3-(2-oxopropyl)imidazo[1,2-c]pyrimidin-6-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 58602269
N-[7-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-2-yl]acetamide
CID 101065540
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
N-[7-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
CID 162237791
3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(6-pyridin-2-yl-2-pyridinyl)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 101453356
N-[9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]-2-methylpropanamide
CID 172642912
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
[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

Frequently Asked Questions

What is the IUPAC name of [3-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,6-dioxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrimidin-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [3-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,6-dioxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrimidin-1-yl]methyl 2,2-dimethylpropanoate (CID 101337753) is [3-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,6-dioxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrimidin-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,6-dioxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrimidin-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [3-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,6-dioxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrimidin-1-yl]methyl 2,2-dimethylpropanoate is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(=O)n(COC(=O)C(C)(C)C)c3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [3-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,6-dioxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrimidin-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is YTUGUMNRYUXDHZ-MRQHJFFISA-N. The full InChI is InChI=1S/C52H69N4O16P/c1-32(2)56(33(3)4)73(69-25-13-24-53)72-40-26-43(54-27-34(29-66-48-46(60)45(59)44(58)41(28-57)71-48)47(61)55(50(54)63)31-67-49(62)51(5,6)7)70-42(40)30-68-52(35-14-11-10-12-15-35,36-16-20-38(64-8)21-17-36)37-18-22-39(65-9)23-19-37/h10-12,14-23,27,32-33,40-46,48,57-60H,13,25-26,28-31H2,1-9H3/t40-,41+,42+,43+,44+,45-,46+,48+,73?/m0/s1.
What are the key properties of [3-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,6-dioxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrimidin-1-yl]methyl 2,2-dimethylpropanoate?
[3-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,6-dioxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrimidin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 1037.11 g/mol, XLogP of 4.85, 23 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,6-dioxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrimidin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 101337753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).