2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(cyanomethyl)propanedioic acid

C15H16ClFN6O6 — CID 142302911

IUPAC2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(cyanomethyl)propanedioic acid
SMILESCOC(COC(CC#N)(C(=O)O)C(=O)O)CC(F)n1cnc2c(N)nc(Cl)nc21
InChIInChI=1S/C15H16ClFN6O6/c1-28-7(5-29-15(2-3-18,12(24)25)13(26)27)4-8(17)23-6-20-9-10(19)21-14(16)22-11(9)23/h6-8H,2,4-5H2,1H3,(H,24,25)(H,26,27)(H2,19,21,22)
InChIKeyXURGMCKNJAUXFY-UHFFFAOYSA-N
MW430.78 g/mol
LogP0.77
Rot. Bonds10

About 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(cyanomethyl)propanedioic acid

2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(cyanomethyl)propanedioic acid (PubChem CID 142302911) has the molecular formula C15H16ClFN6O6 and a molecular weight of 430.78 g/mol. Its IUPAC name is 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(cyanomethyl)propanedioic acid.

Molecular Properties

Compound Name2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(cyanomethyl)propanedioic acid
PubChem CID142302911
Molecular FormulaC15H16ClFN6O6
Molecular Weight430.78 g/mol
Exact Mass430.08
IUPAC Name2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(cyanomethyl)propanedioic acid
SMILESCOC(COC(CC#N)(C(=O)O)C(=O)O)CC(F)n1cnc2c(N)nc(Cl)nc21
InChIInChI=1S/C15H16ClFN6O6/c1-28-7(5-29-15(2-3-18,12(24)25)13(26)27)4-8(17)23-6-20-9-10(19)21-14(16)22-11(9)23/h6-8H,2,4-5H2,1H3,(H,24,25)(H,26,27)(H2,19,21,22)
InChIKeyXURGMCKNJAUXFY-UHFFFAOYSA-N
XLogP0.77
TPSA186.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.78
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(cyanomethyl)propanedioic acid?
The IUPAC name of 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(cyanomethyl)propanedioic acid (CID 142302911) is 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(cyanomethyl)propanedioic acid.
What is the SMILES notation for 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(cyanomethyl)propanedioic acid?
The canonical SMILES for 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(cyanomethyl)propanedioic acid is COC(COC(CC#N)(C(=O)O)C(=O)O)CC(F)n1cnc2c(N)nc(Cl)nc21.
What is the InChIKey of 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(cyanomethyl)propanedioic acid?
The InChIKey is XURGMCKNJAUXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN6O6/c1-28-7(5-29-15(2-3-18,12(24)25)13(26)27)4-8(17)23-6-20-9-10(19)21-14(16)22-11(9)23/h6-8H,2,4-5H2,1H3,(H,24,25)(H,26,27)(H2,19,21,22).
What are the key properties of 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(cyanomethyl)propanedioic acid?
2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(cyanomethyl)propanedioic acid has a molecular weight of 430.78 g/mol, XLogP of 0.77, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(cyanomethyl)propanedioic acid is sourced from PubChem (CID 142302911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).