diethyl 2-benzyl-2-[4-(2-chloro-6-pentylsulfanylpurin-9-yl)-4-fluoro-2-methoxybutoxy]propanedioate

C29H38ClFN4O6S — CID 135182326

IUPACdiethyl 2-benzyl-2-[4-(2-chloro-6-pentylsulfanylpurin-9-yl)-4-fluoro-2-methoxybutoxy]propanedioate
SMILESCCCCCSc1nc(Cl)nc2c1ncn2C(F)CC(COC(Cc1ccccc1)(C(=O)OCC)C(=O)OCC)OC
InChIInChI=1S/C29H38ClFN4O6S/c1-5-8-12-15-42-25-23-24(33-28(30)34-25)35(19-32-23)22(31)16-21(38-4)18-41-29(26(36)39-6-2,27(37)40-7-3)17-20-13-10-9-11-14-20/h9-11,13-14,19,21-22H,5-8,12,15-18H2,1-4H3
InChIKeySVPJPUZUTKXBNB-UHFFFAOYSA-N
MW625.16 g/mol
LogP5.76
Rot. Bonds18

About diethyl 2-benzyl-2-[4-(2-chloro-6-pentylsulfanylpurin-9-yl)-4-fluoro-2-methoxybutoxy]propanedioate

diethyl 2-benzyl-2-[4-(2-chloro-6-pentylsulfanylpurin-9-yl)-4-fluoro-2-methoxybutoxy]propanedioate (PubChem CID 135182326) has the molecular formula C29H38ClFN4O6S and a molecular weight of 625.16 g/mol. Its IUPAC name is diethyl 2-benzyl-2-[4-(2-chloro-6-pentylsulfanylpurin-9-yl)-4-fluoro-2-methoxybutoxy]propanedioate.

Molecular Properties

Compound Namediethyl 2-benzyl-2-[4-(2-chloro-6-pentylsulfanylpurin-9-yl)-4-fluoro-2-methoxybutoxy]propanedioate
PubChem CID135182326
Molecular FormulaC29H38ClFN4O6S
Molecular Weight625.16 g/mol
Exact Mass624.22
IUPAC Namediethyl 2-benzyl-2-[4-(2-chloro-6-pentylsulfanylpurin-9-yl)-4-fluoro-2-methoxybutoxy]propanedioate
SMILESCCCCCSc1nc(Cl)nc2c1ncn2C(F)CC(COC(Cc1ccccc1)(C(=O)OCC)C(=O)OCC)OC
InChIInChI=1S/C29H38ClFN4O6S/c1-5-8-12-15-42-25-23-24(33-28(30)34-25)35(19-32-23)22(31)16-21(38-4)18-41-29(26(36)39-6-2,27(37)40-7-3)17-20-13-10-9-11-14-20/h9-11,13-14,19,21-22H,5-8,12,15-18H2,1-4H3
InChIKeySVPJPUZUTKXBNB-UHFFFAOYSA-N
XLogP5.76
TPSA114.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500625.16
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioic acid
CID 142302903
2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(4-cyanophenyl)methyl]propanedioic acid
CID 142388937
2-benzyl-2-[[(1R,3R,4S,5R)-3-(2-chloro-6-pentylsulfanylpurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-3-ethoxy-3-oxopropanoic acid
CID 148630069
diethyl 2-[(2S)-2-[(1R,2R)-1-(6-amino-2-chloropurin-9-yl)-2-hydroxypropoxy]-3-hydroxypropoxy]-2-benzylpropanedioate
CID 146406490
2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid
CID 134336164
2-[(2S,4R)-4-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-methoxybutoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid
CID 135197379
2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-[[4-(2-cyanophenyl)phenyl]methyl]propanedioic acid
CID 166843765
diethyl 2-benzyl-2-[[(1R,3R,4S,5R)-3-(2-chloro-6-cyclopentylsulfanylpurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]propanedioate
CID 146406482
2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-[[4-(2-carboxyethylcarbamoyl)phenyl]methyl]propanedioic acid
CID 166843701
2-benzyl-2-(3-hydroxy-2-methoxypropoxy)propanedioic acid
CID 146282837
diethyl 2-[3-[[6-amino-2-(1-hydroxyethyl)purin-9-yl]methyl]-2-methoxypent-4-ynoxy]-2-benzylpropanedioate
CID 153379374
2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid
CID 166843762

Frequently Asked Questions

What is the IUPAC name of diethyl 2-benzyl-2-[4-(2-chloro-6-pentylsulfanylpurin-9-yl)-4-fluoro-2-methoxybutoxy]propanedioate?
The IUPAC name of diethyl 2-benzyl-2-[4-(2-chloro-6-pentylsulfanylpurin-9-yl)-4-fluoro-2-methoxybutoxy]propanedioate (CID 135182326) is diethyl 2-benzyl-2-[4-(2-chloro-6-pentylsulfanylpurin-9-yl)-4-fluoro-2-methoxybutoxy]propanedioate.
What is the SMILES notation for diethyl 2-benzyl-2-[4-(2-chloro-6-pentylsulfanylpurin-9-yl)-4-fluoro-2-methoxybutoxy]propanedioate?
The canonical SMILES for diethyl 2-benzyl-2-[4-(2-chloro-6-pentylsulfanylpurin-9-yl)-4-fluoro-2-methoxybutoxy]propanedioate is CCCCCSc1nc(Cl)nc2c1ncn2C(F)CC(COC(Cc1ccccc1)(C(=O)OCC)C(=O)OCC)OC.
What is the InChIKey of diethyl 2-benzyl-2-[4-(2-chloro-6-pentylsulfanylpurin-9-yl)-4-fluoro-2-methoxybutoxy]propanedioate?
The InChIKey is SVPJPUZUTKXBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClFN4O6S/c1-5-8-12-15-42-25-23-24(33-28(30)34-25)35(19-32-23)22(31)16-21(38-4)18-41-29(26(36)39-6-2,27(37)40-7-3)17-20-13-10-9-11-14-20/h9-11,13-14,19,21-22H,5-8,12,15-18H2,1-4H3.
What are the key properties of diethyl 2-benzyl-2-[4-(2-chloro-6-pentylsulfanylpurin-9-yl)-4-fluoro-2-methoxybutoxy]propanedioate?
diethyl 2-benzyl-2-[4-(2-chloro-6-pentylsulfanylpurin-9-yl)-4-fluoro-2-methoxybutoxy]propanedioate has a molecular weight of 625.16 g/mol, XLogP of 5.76, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-benzyl-2-[4-(2-chloro-6-pentylsulfanylpurin-9-yl)-4-fluoro-2-methoxybutoxy]propanedioate is sourced from PubChem (CID 135182326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).