5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pentanoic acid

C10H12IN5O2 — CID 130365751

IUPAC5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pentanoic acid
SMILESNc1ncnc2c1c(I)nn2CCCCC(=O)O
InChIInChI=1S/C10H12IN5O2/c11-8-7-9(12)13-5-14-10(7)16(15-8)4-2-1-3-6(17)18/h5H,1-4H2,(H,17,18)(H2,12,13,14)
InChIKeyNMOHCTNKYQWLHP-UHFFFAOYSA-N
MW361.14 g/mol
LogP1.27
Rot. Bonds5

About 5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pentanoic acid

5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pentanoic acid (PubChem CID 130365751) has the molecular formula C10H12IN5O2 and a molecular weight of 361.14 g/mol. Its IUPAC name is 5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pentanoic acid.

Molecular Properties

Compound Name5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pentanoic acid
PubChem CID130365751
Molecular FormulaC10H12IN5O2
Molecular Weight361.14 g/mol
Exact Mass361.00
IUPAC Name5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pentanoic acid
SMILESNc1ncnc2c1c(I)nn2CCCCC(=O)O
InChIInChI=1S/C10H12IN5O2/c11-8-7-9(12)13-5-14-10(7)16(15-8)4-2-1-3-6(17)18/h5H,1-4H2,(H,17,18)(H2,12,13,14)
InChIKeyNMOHCTNKYQWLHP-UHFFFAOYSA-N
XLogP1.27
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.14
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pentanoic acid?
The IUPAC name of 5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pentanoic acid (CID 130365751) is 5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pentanoic acid.
What is the SMILES notation for 5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pentanoic acid?
The canonical SMILES for 5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pentanoic acid is Nc1ncnc2c1c(I)nn2CCCCC(=O)O.
What is the InChIKey of 5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pentanoic acid?
The InChIKey is NMOHCTNKYQWLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12IN5O2/c11-8-7-9(12)13-5-14-10(7)16(15-8)4-2-1-3-6(17)18/h5H,1-4H2,(H,17,18)(H2,12,13,14).
What are the key properties of 5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pentanoic acid?
5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pentanoic acid has a molecular weight of 361.14 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pentanoic acid is sourced from PubChem (CID 130365751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).