2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]propanedioic acid

C13H15ClFN5O7 — CID 166843793

IUPAC2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]propanedioic acid
SMILESCO[C@H](COC(C(=O)O)C(=O)O)[C@@H](O)[C@H](F)n1cnc2c(N)nc(Cl)nc21
InChIInChI=1S/C13H15ClFN5O7/c1-26-4(2-27-7(11(22)23)12(24)25)6(21)8(15)20-3-17-5-9(16)18-13(14)19-10(5)20/h3-4,6-8,21H,2H2,1H3,(H,22,23)(H,24,25)(H2,16,18,19)/t4-,6-,8-/m1/s1
InChIKeyIFSCKMDKCOEAIK-UEYSZJFGSA-N
MW407.74 g/mol
LogP-0.54
Rot. Bonds9

About 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]propanedioic acid

2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]propanedioic acid (PubChem CID 166843793) has the molecular formula C13H15ClFN5O7 and a molecular weight of 407.74 g/mol. Its IUPAC name is 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]propanedioic acid.

Molecular Properties

Compound Name2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]propanedioic acid
PubChem CID166843793
Molecular FormulaC13H15ClFN5O7
Molecular Weight407.74 g/mol
Exact Mass407.06
IUPAC Name2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]propanedioic acid
SMILESCO[C@H](COC(C(=O)O)C(=O)O)[C@@H](O)[C@H](F)n1cnc2c(N)nc(Cl)nc21
InChIInChI=1S/C13H15ClFN5O7/c1-26-4(2-27-7(11(22)23)12(24)25)6(21)8(15)20-3-17-5-9(16)18-13(14)19-10(5)20/h3-4,6-8,21H,2H2,1H3,(H,22,23)(H,24,25)(H2,16,18,19)/t4-,6-,8-/m1/s1
InChIKeyIFSCKMDKCOEAIK-UEYSZJFGSA-N
XLogP-0.54
TPSA182.91 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.74
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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-[[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-(2H-tetrazol-5-ylmethyl)propanedioic acid
CID 166843800
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-(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,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]propanedioic acid
CID 134326776
2-[(2S,4R)-4-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-methoxybutoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid
CID 135197379
2-chloro-9-pentan-3-ylpurin-6-amine
CID 170238061
2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(4-cyanophenyl)methyl]propanedioic acid
CID 142388937
[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-ethylcarbamic acid
CID 175058878
2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid
CID 134336164

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]propanedioic acid?
The IUPAC name of 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]propanedioic acid (CID 166843793) is 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]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]propanedioic acid?
The canonical SMILES for 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]propanedioic acid is CO[C@H](COC(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]propanedioic acid?
The InChIKey is IFSCKMDKCOEAIK-UEYSZJFGSA-N. The full InChI is InChI=1S/C13H15ClFN5O7/c1-26-4(2-27-7(11(22)23)12(24)25)6(21)8(15)20-3-17-5-9(16)18-13(14)19-10(5)20/h3-4,6-8,21H,2H2,1H3,(H,22,23)(H,24,25)(H2,16,18,19)/t4-,6-,8-/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]propanedioic acid?
2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]propanedioic acid has a molecular weight of 407.74 g/mol, XLogP of -0.54, 9 rotatable bonds, 4 hydrogen bond donors, and 10 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]propanedioic acid is sourced from PubChem (CID 166843793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).