9-amino-6-chloro-7H-purin-8-one

C5H4ClN5O — CID 119096662

IUPAC9-amino-6-chloro-7H-purin-8-one
SMILESNn1c(=O)[nH]c2c(Cl)ncnc21
InChIInChI=1S/C5H4ClN5O/c6-3-2-4(9-1-8-3)11(7)5(12)10-2/h1H,7H2,(H,10,12)
InChIKeyIVLXTHBVURIUQV-UHFFFAOYSA-N
MW185.57 g/mol
LogP-0.51
Rot. Bonds

About 9-amino-6-chloro-7H-purin-8-one

9-amino-6-chloro-7H-purin-8-one (PubChem CID 119096662) has the molecular formula C5H4ClN5O and a molecular weight of 185.57 g/mol. Its IUPAC name is 9-amino-6-chloro-7H-purin-8-one.

Molecular Properties

Compound Name9-amino-6-chloro-7H-purin-8-one
PubChem CID119096662
Molecular FormulaC5H4ClN5O
Molecular Weight185.57 g/mol
Exact Mass185.01
IUPAC Name9-amino-6-chloro-7H-purin-8-one
SMILESNn1c(=O)[nH]c2c(Cl)ncnc21
InChIInChI=1S/C5H4ClN5O/c6-3-2-4(9-1-8-3)11(7)5(12)10-2/h1H,7H2,(H,10,12)
InChIKeyIVLXTHBVURIUQV-UHFFFAOYSA-N
XLogP-0.51
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.57
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-amino-6-chloro-7H-purin-8-one?
The IUPAC name of 9-amino-6-chloro-7H-purin-8-one (CID 119096662) is 9-amino-6-chloro-7H-purin-8-one.
What is the SMILES notation for 9-amino-6-chloro-7H-purin-8-one?
The canonical SMILES for 9-amino-6-chloro-7H-purin-8-one is Nn1c(=O)[nH]c2c(Cl)ncnc21.
What is the InChIKey of 9-amino-6-chloro-7H-purin-8-one?
The InChIKey is IVLXTHBVURIUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClN5O/c6-3-2-4(9-1-8-3)11(7)5(12)10-2/h1H,7H2,(H,10,12).
What are the key properties of 9-amino-6-chloro-7H-purin-8-one?
9-amino-6-chloro-7H-purin-8-one has a molecular weight of 185.57 g/mol, XLogP of -0.51, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-6-chloro-7H-purin-8-one is sourced from PubChem (CID 119096662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).