[(2R,3S,5R)-2-[[[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(difluoromethylidene)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate

C49H50F2N5O16P — CID 15404731

IUPAC[(2R,3S,5R)-2-[[[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(difluoromethylidene)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OP(=O)(OCCC#N)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OC(=O)CCC(C)=O)C2=C(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C49H50F2N5O16P/c1-29-26-56(48(62)54-45(29)60)40-25-36(70-41(59)20-11-30(2)57)37(69-40)28-68-73(63,67-24-8-22-52)72-43-42(44(50)51)38(71-46(43)55-23-21-39(58)53-47(55)61)27-66-49(31-9-6-5-7-10-31,32-12-16-34(64-3)17-13-32)33-14-18-35(65-4)19-15-33/h5-7,9-10,12-19,21,23,26,36-38,40,43,46H,8,11,20,24-25,27-28H2,1-4H3,(H,53,58,61)(H,54,60,62)/t36-,37+,38+,40+,43+,46+,73?/m0/s1
InChIKeyPSCAGOMTBGBASH-DRKLSDIVSA-N
MW1033.93 g/mol
LogP5.48
Rot. Bonds22

About [(2R,3S,5R)-2-[[[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(difluoromethylidene)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate

[(2R,3S,5R)-2-[[[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(difluoromethylidene)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate (PubChem CID 15404731) has the molecular formula C49H50F2N5O16P and a molecular weight of 1033.93 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(difluoromethylidene)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-2-[[[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(difluoromethylidene)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate
PubChem CID15404731
Molecular FormulaC49H50F2N5O16P
Molecular Weight1033.93 g/mol
Exact Mass1033.30
IUPAC Name[(2R,3S,5R)-2-[[[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(difluoromethylidene)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OP(=O)(OCCC#N)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OC(=O)CCC(C)=O)C2=C(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C49H50F2N5O16P/c1-29-26-56(48(62)54-45(29)60)40-25-36(70-41(59)20-11-30(2)57)37(69-40)28-68-73(63,67-24-8-22-52)72-43-42(44(50)51)38(71-46(43)55-23-21-39(58)53-47(55)61)27-66-49(31-9-6-5-7-10-31,32-12-16-34(64-3)17-13-32)33-14-18-35(65-4)19-15-33/h5-7,9-10,12-19,21,23,26,36-38,40,43,46H,8,11,20,24-25,27-28H2,1-4H3,(H,53,58,61)(H,54,60,62)/t36-,37+,38+,40+,43+,46+,73?/m0/s1
InChIKeyPSCAGOMTBGBASH-DRKLSDIVSA-N
XLogP5.48
TPSA267.79 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.93
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

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 [(2R,3S,5R)-2-[[[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(difluoromethylidene)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate with MolForge

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Related Compounds

[(2R,3S,5S)-2-[[[(2R,3S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(hydroxymethyl)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate
CID 101199068
[(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)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[3,5-bis(3,7,11,15-tetramethylhexadecoxy)phenyl]methylamino]-4-oxobutanoate
CID 71811634
[(2R,3S,5R)-2-[[2-cyanoethoxy-[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 23419520
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hex-5-ynoate
CID 15946697
3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphinothioyl]oxypropanenitrile
CID 102416468
(1-cyano-2-methylpropan-2-yl) 2-[[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]acetate
CID 101226264
[5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) phosphate
CID 3798769
3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]phosphoryl]oxypropanenitrile
CID 11029478
1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11274485
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phenyl hydrogen phosphate
CID 10898094
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[2-[(3,4,5-trioctadecoxybenzoyl)amino]ethylamino]butanoate
CID 102100226
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-(2-cyanoethyl)phosphonamidous acid
CID 67840180

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-[[[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(difluoromethylidene)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate?
The IUPAC name of [(2R,3S,5R)-2-[[[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(difluoromethylidene)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate (CID 15404731) is [(2R,3S,5R)-2-[[[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(difluoromethylidene)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate.
What is the SMILES notation for [(2R,3S,5R)-2-[[[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(difluoromethylidene)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate?
The canonical SMILES for [(2R,3S,5R)-2-[[[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(difluoromethylidene)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OP(=O)(OCCC#N)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OC(=O)CCC(C)=O)C2=C(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R,3S,5R)-2-[[[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(difluoromethylidene)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate?
The InChIKey is PSCAGOMTBGBASH-DRKLSDIVSA-N. The full InChI is InChI=1S/C49H50F2N5O16P/c1-29-26-56(48(62)54-45(29)60)40-25-36(70-41(59)20-11-30(2)57)37(69-40)28-68-73(63,67-24-8-22-52)72-43-42(44(50)51)38(71-46(43)55-23-21-39(58)53-47(55)61)27-66-49(31-9-6-5-7-10-31,32-12-16-34(64-3)17-13-32)33-14-18-35(65-4)19-15-33/h5-7,9-10,12-19,21,23,26,36-38,40,43,46H,8,11,20,24-25,27-28H2,1-4H3,(H,53,58,61)(H,54,60,62)/t36-,37+,38+,40+,43+,46+,73?/m0/s1.
What are the key properties of [(2R,3S,5R)-2-[[[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(difluoromethylidene)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate?
[(2R,3S,5R)-2-[[[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(difluoromethylidene)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate has a molecular weight of 1033.93 g/mol, XLogP of 5.48, 22 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-[[[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(difluoromethylidene)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 15404731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).