2-[(2S,4R)-4-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-methoxybutoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid

C21H22ClN5O9 — CID 135197379

IUPAC2-[(2S,4R)-4-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-methoxybutoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid
SMILESCO[C@H](COC(Cc1ccc(C(=O)O)cc1)(C(=O)O)C(=O)O)C[C@@H](O)n1cnc2c(N)nc(Cl)nc21
InChIInChI=1S/C21H22ClN5O9/c1-35-12(6-13(28)27-9-24-14-15(23)25-20(22)26-16(14)27)8-36-21(18(31)32,19(33)34)7-10-2-4-11(5-3-10)17(29)30/h2-5,9,12-13,28H,6-8H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H2,23,25,26)/t12-,13+/m0/s1
InChIKeyTUDJGJTZYCLSEV-QWHCGFSZSA-N
MW523.89 g/mol
LogP0.82
Rot. Bonds12

About 2-[(2S,4R)-4-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-methoxybutoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid

2-[(2S,4R)-4-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-methoxybutoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid (PubChem CID 135197379) has the molecular formula C21H22ClN5O9 and a molecular weight of 523.89 g/mol. Its IUPAC name is 2-[(2S,4R)-4-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-methoxybutoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[(2S,4R)-4-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-methoxybutoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid
PubChem CID135197379
Molecular FormulaC21H22ClN5O9
Molecular Weight523.89 g/mol
Exact Mass523.11
IUPAC Name2-[(2S,4R)-4-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-methoxybutoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid
SMILESCO[C@H](COC(Cc1ccc(C(=O)O)cc1)(C(=O)O)C(=O)O)C[C@@H](O)n1cnc2c(N)nc(Cl)nc21
InChIInChI=1S/C21H22ClN5O9/c1-35-12(6-13(28)27-9-24-14-15(23)25-20(22)26-16(14)27)8-36-21(18(31)32,19(33)34)7-10-2-4-11(5-3-10)17(29)30/h2-5,9,12-13,28H,6-8H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H2,23,25,26)/t12-,13+/m0/s1
InChIKeyTUDJGJTZYCLSEV-QWHCGFSZSA-N
XLogP0.82
TPSA220.21 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.89
LogP ≤ 50.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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-[(4-cyanophenyl)methyl]propanedioic acid
CID 142388937
2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid
CID 134336164
2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioic acid
CID 142302903
2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-[[4-(carboxymethyl)phenyl]methyl]propanedioic acid
CID 166843671
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-[(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
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
2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-(4-hydroxybutyl)propanedioic acid
CID 149002230
2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid
CID 166843800
diethyl 2-[(2S)-2-[(1R,2R)-1-(6-amino-2-chloropurin-9-yl)-2-hydroxypropoxy]-3-hydroxypropoxy]-2-benzylpropanedioate
CID 146406490
diethyl 2-benzyl-2-[4-(2-chloro-6-pentylsulfanylpurin-9-yl)-4-fluoro-2-methoxybutoxy]propanedioate
CID 135182326
2-[[(2R,3R,4R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid
CID 147340282

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-4-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-methoxybutoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid?
The IUPAC name of 2-[(2S,4R)-4-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-methoxybutoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid (CID 135197379) is 2-[(2S,4R)-4-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-methoxybutoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid.
What is the SMILES notation for 2-[(2S,4R)-4-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-methoxybutoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid?
The canonical SMILES for 2-[(2S,4R)-4-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-methoxybutoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid is CO[C@H](COC(Cc1ccc(C(=O)O)cc1)(C(=O)O)C(=O)O)C[C@@H](O)n1cnc2c(N)nc(Cl)nc21.
What is the InChIKey of 2-[(2S,4R)-4-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-methoxybutoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid?
The InChIKey is TUDJGJTZYCLSEV-QWHCGFSZSA-N. The full InChI is InChI=1S/C21H22ClN5O9/c1-35-12(6-13(28)27-9-24-14-15(23)25-20(22)26-16(14)27)8-36-21(18(31)32,19(33)34)7-10-2-4-11(5-3-10)17(29)30/h2-5,9,12-13,28H,6-8H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H2,23,25,26)/t12-,13+/m0/s1.
What are the key properties of 2-[(2S,4R)-4-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-methoxybutoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid?
2-[(2S,4R)-4-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-methoxybutoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid has a molecular weight of 523.89 g/mol, XLogP of 0.82, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-4-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-methoxybutoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid is sourced from PubChem (CID 135197379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).