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

C16H19FN6O6 — CID 142302823

IUPAC2-[4-(6-amino-2-methylpurin-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(C)nc21
InChIInChI=1S/C16H19FN6O6/c1-8-21-12(19)11-13(22-8)23(7-20-11)10(17)5-9(28-2)6-29-16(3-4-18,14(24)25)15(26)27/h7,9-10H,3,5-6H2,1-2H3,(H,24,25)(H,26,27)(H2,19,21,22)
InChIKeyQPVPSGAWAJLORR-UHFFFAOYSA-N
MW410.36 g/mol
LogP0.43
Rot. Bonds10

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

2-[4-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(cyanomethyl)propanedioic acid (PubChem CID 142302823) has the molecular formula C16H19FN6O6 and a molecular weight of 410.36 g/mol. Its IUPAC name is 2-[4-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(cyanomethyl)propanedioic acid.

Molecular Properties

Compound Name2-[4-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(cyanomethyl)propanedioic acid
PubChem CID142302823
Molecular FormulaC16H19FN6O6
Molecular Weight410.36 g/mol
Exact Mass410.14
IUPAC Name2-[4-(6-amino-2-methylpurin-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(C)nc21
InChIInChI=1S/C16H19FN6O6/c1-8-21-12(19)11-13(22-8)23(7-20-11)10(17)5-9(28-2)6-29-16(3-4-18,14(24)25)15(26)27/h7,9-10H,3,5-6H2,1-2H3,(H,24,25)(H,26,27)(H2,19,21,22)
InChIKeyQPVPSGAWAJLORR-UHFFFAOYSA-N
XLogP0.43
TPSA186.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(cyanomethyl)propanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(cyanomethyl)propanedioic acid?
The IUPAC name of 2-[4-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(cyanomethyl)propanedioic acid (CID 142302823) is 2-[4-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(cyanomethyl)propanedioic acid.
What is the SMILES notation for 2-[4-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(cyanomethyl)propanedioic acid?
The canonical SMILES for 2-[4-(6-amino-2-methylpurin-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(C)nc21.
What is the InChIKey of 2-[4-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(cyanomethyl)propanedioic acid?
The InChIKey is QPVPSGAWAJLORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN6O6/c1-8-21-12(19)11-13(22-8)23(7-20-11)10(17)5-9(28-2)6-29-16(3-4-18,14(24)25)15(26)27/h7,9-10H,3,5-6H2,1-2H3,(H,24,25)(H,26,27)(H2,19,21,22).
What are the key properties of 2-[4-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(cyanomethyl)propanedioic acid?
2-[4-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(cyanomethyl)propanedioic acid has a molecular weight of 410.36 g/mol, XLogP of 0.43, 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-methylpurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(cyanomethyl)propanedioic acid is sourced from PubChem (CID 142302823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).