S-[2-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

C49H53N6O11PS — CID 174002751

IUPACS-[2-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)COc5ccccc5)ncnc43)C[C@H]2OP(=O)(OCCC#N)OCCSC(=O)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C49H53N6O11PS/c1-48(2,3)47(57)68-28-27-64-67(58,63-26-12-25-50)66-40-29-43(55-33-53-44-45(51-32-52-46(44)55)54-42(56)31-61-39-15-10-7-11-16-39)65-41(40)30-62-49(34-13-8-6-9-14-34,35-17-21-37(59-4)22-18-35)36-19-23-38(60-5)24-20-36/h6-11,13-24,32-33,40-41,43H,12,26-31H2,1-5H3,(H,51,52,54,56)/t40-,41-,43-,67?/m1/s1
InChIKeySIPOVCMOUIKBHK-NPXJXSANSA-N
MW965.03 g/mol
LogP8.90
Rot. Bonds22

About S-[2-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

S-[2-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (PubChem CID 174002751) has the molecular formula C49H53N6O11PS and a molecular weight of 965.03 g/mol. Its IUPAC name is S-[2-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
PubChem CID174002751
Molecular FormulaC49H53N6O11PS
Molecular Weight965.03 g/mol
Exact Mass964.32
IUPAC NameS-[2-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)COc5ccccc5)ncnc43)C[C@H]2OP(=O)(OCCC#N)OCCSC(=O)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C49H53N6O11PS/c1-48(2,3)47(57)68-28-27-64-67(58,63-26-12-25-50)66-40-29-43(55-33-53-44-45(51-32-52-46(44)55)54-42(56)31-61-39-15-10-7-11-16-39)65-41(40)30-62-49(34-13-8-6-9-14-34,35-17-21-37(59-4)22-18-35)36-19-23-38(60-5)24-20-36/h6-11,13-24,32-33,40-41,43H,12,26-31H2,1-5H3,(H,51,52,54,56)/t40-,41-,43-,67?/m1/s1
InChIKeySIPOVCMOUIKBHK-NPXJXSANSA-N
XLogP8.90
TPSA204.47 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.03
LogP ≤ 58.90
H-Bond Donors ≤ 51
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': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze S-[2-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate with MolForge

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Related Compounds

[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 2-cyanoethyl hydrogen phosphate
CID 11216542
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxy)-4-hydroxyoxolan-2-yl]purin-6-yl]-2-phenoxyacetamide
CID 101439016
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 101131138
[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
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10628795
2-cyanoethyl [(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl] 2-(pyridin-2-yldisulfanyl)ethyl phosphate
CID 174002754
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-butoxy-2-[(2-phenylacetyl)amino]purin-9-yl]oxolan-3-yl] bis(2-cyanoethyl) phosphate
CID 10909184
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[methyl(methylselanyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10417949
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methoxy-oxophosphanium
CID 14778857
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-(2-methylsulfanylethyl)purin-6-yl]-2-phenoxyacetamide
CID 71476949
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
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[(4-chlorophenoxy)-hydroxyphosphoryl]oxyoxolan-2-yl]methyl (4-chlorophenyl) phosphate
CID 102269046

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (CID 174002751) is S-[2-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)COc5ccccc5)ncnc43)C[C@H]2OP(=O)(OCCC#N)OCCSC(=O)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of S-[2-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
The InChIKey is SIPOVCMOUIKBHK-NPXJXSANSA-N. The full InChI is InChI=1S/C49H53N6O11PS/c1-48(2,3)47(57)68-28-27-64-67(58,63-26-12-25-50)66-40-29-43(55-33-53-44-45(51-32-52-46(44)55)54-42(56)31-61-39-15-10-7-11-16-39)65-41(40)30-62-49(34-13-8-6-9-14-34,35-17-21-37(59-4)22-18-35)36-19-23-38(60-5)24-20-36/h6-11,13-24,32-33,40-41,43H,12,26-31H2,1-5H3,(H,51,52,54,56)/t40-,41-,43-,67?/m1/s1.
What are the key properties of S-[2-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
S-[2-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate has a molecular weight of 965.03 g/mol, XLogP of 8.90, 22 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 174002751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).