6-amino-2-chloro-9-propyl-7H-purin-8-one

C8H10ClN5O — CID 11379172

IUPAC6-amino-2-chloro-9-propyl-7H-purin-8-one
SMILESCCCn1c(=O)[nH]c2c(N)nc(Cl)nc21
InChIInChI=1S/C8H10ClN5O/c1-2-3-14-6-4(11-8(14)15)5(10)12-7(9)13-6/h2-3H2,1H3,(H,11,15)(H2,10,12,13)
InChIKeyKWKNRJGRDLCYKZ-UHFFFAOYSA-N
MW227.65 g/mol
LogP0.77
Rot. Bonds2

About 6-amino-2-chloro-9-propyl-7H-purin-8-one

6-amino-2-chloro-9-propyl-7H-purin-8-one (PubChem CID 11379172) has the molecular formula C8H10ClN5O and a molecular weight of 227.65 g/mol. Its IUPAC name is 6-amino-2-chloro-9-propyl-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-chloro-9-propyl-7H-purin-8-one
PubChem CID11379172
Molecular FormulaC8H10ClN5O
Molecular Weight227.65 g/mol
Exact Mass227.06
IUPAC Name6-amino-2-chloro-9-propyl-7H-purin-8-one
SMILESCCCn1c(=O)[nH]c2c(N)nc(Cl)nc21
InChIInChI=1S/C8H10ClN5O/c1-2-3-14-6-4(11-8(14)15)5(10)12-7(9)13-6/h2-3H2,1H3,(H,11,15)(H2,10,12,13)
InChIKeyKWKNRJGRDLCYKZ-UHFFFAOYSA-N
XLogP0.77
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-chloro-9-propyl-7H-purin-8-one?
The IUPAC name of 6-amino-2-chloro-9-propyl-7H-purin-8-one (CID 11379172) is 6-amino-2-chloro-9-propyl-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-chloro-9-propyl-7H-purin-8-one?
The canonical SMILES for 6-amino-2-chloro-9-propyl-7H-purin-8-one is CCCn1c(=O)[nH]c2c(N)nc(Cl)nc21.
What is the InChIKey of 6-amino-2-chloro-9-propyl-7H-purin-8-one?
The InChIKey is KWKNRJGRDLCYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN5O/c1-2-3-14-6-4(11-8(14)15)5(10)12-7(9)13-6/h2-3H2,1H3,(H,11,15)(H2,10,12,13).
What are the key properties of 6-amino-2-chloro-9-propyl-7H-purin-8-one?
6-amino-2-chloro-9-propyl-7H-purin-8-one has a molecular weight of 227.65 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-chloro-9-propyl-7H-purin-8-one is sourced from PubChem (CID 11379172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).