8-chloro-1,7-dihydropurin-6-one

C5H3ClN4O — CID 135421877

IUPAC8-chloro-1,7-dihydropurin-6-one
SMILESO=c1[nH]cnc2nc(Cl)[nH]c12
InChIInChI=1S/C5H3ClN4O/c6-5-9-2-3(10-5)7-1-8-4(2)11/h1H,(H2,7,8,9,10,11)
InChIKeyUBAQSWBFKWMYJK-UHFFFAOYSA-N
MW170.56 g/mol
LogP0.30
Rot. Bonds

About 8-chloro-1,7-dihydropurin-6-one

8-chloro-1,7-dihydropurin-6-one (PubChem CID 135421877) has the molecular formula C5H3ClN4O and a molecular weight of 170.56 g/mol. Its IUPAC name is 8-chloro-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name8-chloro-1,7-dihydropurin-6-one
PubChem CID135421877
Molecular FormulaC5H3ClN4O
Molecular Weight170.56 g/mol
Exact Mass170.00
IUPAC Name8-chloro-1,7-dihydropurin-6-one
SMILESO=c1[nH]cnc2nc(Cl)[nH]c12
InChIInChI=1S/C5H3ClN4O/c6-5-9-2-3(10-5)7-1-8-4(2)11/h1H,(H2,7,8,9,10,11)
InChIKeyUBAQSWBFKWMYJK-UHFFFAOYSA-N
XLogP0.30
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.56
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1,7-dihydropurin-6-one?
The IUPAC name of 8-chloro-1,7-dihydropurin-6-one (CID 135421877) is 8-chloro-1,7-dihydropurin-6-one.
What is the SMILES notation for 8-chloro-1,7-dihydropurin-6-one?
The canonical SMILES for 8-chloro-1,7-dihydropurin-6-one is O=c1[nH]cnc2nc(Cl)[nH]c12.
What is the InChIKey of 8-chloro-1,7-dihydropurin-6-one?
The InChIKey is UBAQSWBFKWMYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClN4O/c6-5-9-2-3(10-5)7-1-8-4(2)11/h1H,(H2,7,8,9,10,11).
What are the key properties of 8-chloro-1,7-dihydropurin-6-one?
8-chloro-1,7-dihydropurin-6-one has a molecular weight of 170.56 g/mol, XLogP of 0.30, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1,7-dihydropurin-6-one is sourced from PubChem (CID 135421877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).