2-[3-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]acetic acid

C14H12ClN5O2 — CID 23158671

IUPAC2-[3-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]acetic acid
SMILESNc1nc(Cl)nc2c1ncn2Cc1cccc(CC(=O)O)c1
InChIInChI=1S/C14H12ClN5O2/c15-14-18-12(16)11-13(19-14)20(7-17-11)6-9-3-1-2-8(4-9)5-10(21)22/h1-4,7H,5-6H2,(H,21,22)(H2,16,18,19)
InChIKeyIVAFQHRHBOWQEI-UHFFFAOYSA-N
MW317.74 g/mol
LogP1.74
Rot. Bonds4

About 2-[3-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]acetic acid

2-[3-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]acetic acid (PubChem CID 23158671) has the molecular formula C14H12ClN5O2 and a molecular weight of 317.74 g/mol. Its IUPAC name is 2-[3-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]acetic acid
PubChem CID23158671
Molecular FormulaC14H12ClN5O2
Molecular Weight317.74 g/mol
Exact Mass317.07
IUPAC Name2-[3-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]acetic acid
SMILESNc1nc(Cl)nc2c1ncn2Cc1cccc(CC(=O)O)c1
InChIInChI=1S/C14H12ClN5O2/c15-14-18-12(16)11-13(19-14)20(7-17-11)6-9-3-1-2-8(4-9)5-10(21)22/h1-4,7H,5-6H2,(H,21,22)(H2,16,18,19)
InChIKeyIVAFQHRHBOWQEI-UHFFFAOYSA-N
XLogP1.74
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.74
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]acetic 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-[3-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]acetic acid (CID 23158671) is 2-[3-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]acetic acid is Nc1nc(Cl)nc2c1ncn2Cc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]acetic acid?
The InChIKey is IVAFQHRHBOWQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O2/c15-14-18-12(16)11-13(19-14)20(7-17-11)6-9-3-1-2-8(4-9)5-10(21)22/h1-4,7H,5-6H2,(H,21,22)(H2,16,18,19).
What are the key properties of 2-[3-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]acetic acid?
2-[3-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]acetic acid has a molecular weight of 317.74 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]acetic acid is sourced from PubChem (CID 23158671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).