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

C24H26ClFN6O10 — CID 166843701

IUPAC2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-[[4-(2-carboxyethylcarbamoyl)phenyl]methyl]propanedioic acid
SMILESCO[C@H](COC(Cc1ccc(C(=O)NCCC(=O)O)cc1)(C(=O)O)C(=O)O)[C@@H](O)[C@H](F)n1cnc2c(N)nc(Cl)nc21
InChIInChI=1S/C24H26ClFN6O10/c1-41-13(16(35)17(26)32-10-29-15-18(27)30-23(25)31-19(15)32)9-42-24(21(37)38,22(39)40)8-11-2-4-12(5-3-11)20(36)28-7-6-14(33)34/h2-5,10,13,16-17,35H,6-9H2,1H3,(H,28,36)(H,33,34)(H,37,38)(H,39,40)(H2,27,30,31)/t13-,16-,17-/m1/s1
InChIKeyCPLCUONSTPMJQD-KBRIMQKVSA-N
MW612.96 g/mol
LogP0.28
Rot. Bonds15

About 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

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 (PubChem CID 166843701) has the molecular formula C24H26ClFN6O10 and a molecular weight of 612.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-[[4-(2-carboxyethylcarbamoyl)phenyl]methyl]propanedioic acid
PubChem CID166843701
Molecular FormulaC24H26ClFN6O10
Molecular Weight612.96 g/mol
Exact Mass612.14
IUPAC Name2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-[[4-(2-carboxyethylcarbamoyl)phenyl]methyl]propanedioic acid
SMILESCO[C@H](COC(Cc1ccc(C(=O)NCCC(=O)O)cc1)(C(=O)O)C(=O)O)[C@@H](O)[C@H](F)n1cnc2c(N)nc(Cl)nc21
InChIInChI=1S/C24H26ClFN6O10/c1-41-13(16(35)17(26)32-10-29-15-18(27)30-23(25)31-19(15)32)9-42-24(21(37)38,22(39)40)8-11-2-4-12(5-3-11)20(36)28-7-6-14(33)34/h2-5,10,13,16-17,35H,6-9H2,1H3,(H,28,36)(H,33,34)(H,37,38)(H,39,40)(H2,27,30,31)/t13-,16-,17-/m1/s1
InChIKeyCPLCUONSTPMJQD-KBRIMQKVSA-N
XLogP0.28
TPSA249.31 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.96
LogP ≤ 50.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(2S)-2-[(1R,2R)-1-(6-amino-2-chloropurin-9-yl)-2-hydroxypropoxy]-3-hydroxypropoxy]-2-benzylpropanedioate
CID 146406490
2-[[(1R,3R,4R,5R)-3-(6-amino-2-chloropurin-9-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid
CID 135197334
[(2R)-2-[1-(6-amino-2-chloropurin-9-yl)ethoxy]-3-benzoyloxybutyl] benzoate
CID 88559442
[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-ethylcarbamic acid
CID 175058878
2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-carboxy-2-methyl-1H-pyrazol-2-ium-5-yl)methyl]propanedioic acid
CID 166562496
4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate
CID 170198156
3-[[4-[[3-(3-chloro-5-methylphenyl)-5-(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 142930209
3-[[4-(3-amino-2-methyl-3-oxopropyl)benzoyl]amino]propanoic acid
CID 20742369
3-[[4-[1-[3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
CID 163784875
3-[[4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10076778
3-[[4-[[2-(2,4-dichlorophenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid
CID 18679913
3-[[4-[[3-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 11685444

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@H](COC(Cc1ccc(C(=O)NCCC(=O)O)cc1)(C(=O)O)C(=O)O)[C@@H](O)[C@H](F)n1cnc2c(N)nc(Cl)nc21.
What is the InChIKey of 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?
The InChIKey is CPLCUONSTPMJQD-KBRIMQKVSA-N. The full InChI is InChI=1S/C24H26ClFN6O10/c1-41-13(16(35)17(26)32-10-29-15-18(27)30-23(25)31-19(15)32)9-42-24(21(37)38,22(39)40)8-11-2-4-12(5-3-11)20(36)28-7-6-14(33)34/h2-5,10,13,16-17,35H,6-9H2,1H3,(H,28,36)(H,33,34)(H,37,38)(H,39,40)(H2,27,30,31)/t13-,16-,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 612.96 g/mol, XLogP of 0.28, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166843701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).