2-chloro-7,9-dihydropurin-8-one

C5H3ClN4O — CID 5356633

IUPAC2-chloro-7,9-dihydropurin-8-one
SMILESO=c1[nH]c2cnc(Cl)nc2[nH]1
InChIInChI=1S/C5H3ClN4O/c6-4-7-1-2-3(9-4)10-5(11)8-2/h1H,(H2,7,8,9,10,11)
InChIKeyXIGKXHDSMKIXJG-UHFFFAOYSA-N
MW170.56 g/mol
LogP0.30
Rot. Bonds

About 2-chloro-7,9-dihydropurin-8-one

2-chloro-7,9-dihydropurin-8-one (PubChem CID 5356633) has the molecular formula C5H3ClN4O and a molecular weight of 170.56 g/mol. Its IUPAC name is 2-chloro-7,9-dihydropurin-8-one.

Molecular Properties

Compound Name2-chloro-7,9-dihydropurin-8-one
PubChem CID5356633
Molecular FormulaC5H3ClN4O
Molecular Weight170.56 g/mol
Exact Mass170.00
IUPAC Name2-chloro-7,9-dihydropurin-8-one
SMILESO=c1[nH]c2cnc(Cl)nc2[nH]1
InChIInChI=1S/C5H3ClN4O/c6-4-7-1-2-3(9-4)10-5(11)8-2/h1H,(H2,7,8,9,10,11)
InChIKeyXIGKXHDSMKIXJG-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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Related Compounds

8-Hydroxyadenine
CID 5355054
7H-Purin-8-ol
CID 229771
2-Chloropyrimidine-4,5-diamine
CID 84565
7H-Purine-8-thiol
CID 4265275
8-Oxo-7,8-dihydrodeoxyguanine
CID 5356758
2-chloro-9H-purin-8-yl hydrosulfide
CID 5355349
pteridin-7(8H)-one
CID 590549
6-chloro-8,9-dihydro-7H-purin-8-one
CID 57659203
6-Hydroxypteridine
CID 590544
Pyrimidine-4,5-diamine--hydrogen chloride (1/1)
CID 20562705
2-Chloro-N4-methylpyrimidine-4,5-diamine
CID 7147172
9-Methyl-8-thioxopurine
CID 5191903

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7,9-dihydropurin-8-one?
The IUPAC name of 2-chloro-7,9-dihydropurin-8-one (CID 5356633) is 2-chloro-7,9-dihydropurin-8-one.
What is the SMILES notation for 2-chloro-7,9-dihydropurin-8-one?
The canonical SMILES for 2-chloro-7,9-dihydropurin-8-one is O=c1[nH]c2cnc(Cl)nc2[nH]1.
What is the InChIKey of 2-chloro-7,9-dihydropurin-8-one?
The InChIKey is XIGKXHDSMKIXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClN4O/c6-4-7-1-2-3(9-4)10-5(11)8-2/h1H,(H2,7,8,9,10,11).
What are the key properties of 2-chloro-7,9-dihydropurin-8-one?
2-chloro-7,9-dihydropurin-8-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 2-chloro-7,9-dihydropurin-8-one is sourced from PubChem (CID 5356633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).