9-propyl-7,8-dihydro-1H-purin-6-one

C8H12N4O — CID 136410919

IUPAC9-propyl-7,8-dihydro-1H-purin-6-one
SMILESCCCN1CNC2=C1N=CNC2=O
InChIInChI=1S/C8H12N4O/c1-2-3-12-5-11-6-7(12)9-4-10-8(6)13/h4,11H,2-3,5H2,1H3,(H,9,10,13)
InChIKeyGEYUENSLNOJWHU-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.60
Rot. Bonds2

About 9-propyl-7,8-dihydro-1H-purin-6-one

9-propyl-7,8-dihydro-1H-purin-6-one (PubChem CID 136410919) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is 9-propyl-7,8-dihydro-1H-purin-6-one.

Molecular Properties

Compound Name9-propyl-7,8-dihydro-1H-purin-6-one
PubChem CID136410919
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC Name9-propyl-7,8-dihydro-1H-purin-6-one
SMILESCCCN1CNC2=C1N=CNC2=O
InChIInChI=1S/C8H12N4O/c1-2-3-12-5-11-6-7(12)9-4-10-8(6)13/h4,11H,2-3,5H2,1H3,(H,9,10,13)
InChIKeyGEYUENSLNOJWHU-UHFFFAOYSA-N
XLogP0.60
TPSA56.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity295

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Caffeine bromide
CID 21966
3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrochloride
CID 22181
Caffeine, monohydriodide
CID 28309
2-Amino-9-hexyl-1,7-dihydropurine-6,8-dione
CID 135415605
2-amino-9-hexyl-7-methyl-1H-purine-6,8-dione
CID 135415606
2-amino-7-methyl-8,9-dihydro-1H-purin-6-one
CID 135499688
1-(3-Oxobutyl)-7,9-dihydropurine-6,8-dione
CID 24862007
9-(3-Oxobutyl)-1,7-dihydropurine-6,8-dione
CID 135899066
7,9-Dimethyl-2-(methylamino)-1,8-dihydropurin-6-one
CID 163105540
2-(Dimethylamino)-7,9-dimethyl-1,8-dihydropurin-6-one
CID 163106187
2-Amino-7,9-dimethyl-3,8-dihydropurin-6-one
CID 135687059
Purine, 1,6-dihydro-8-hydroxy-1-methyl-6-oxo-
CID 23422308

Frequently Asked Questions

What is the IUPAC name of 9-propyl-7,8-dihydro-1H-purin-6-one?
The IUPAC name of 9-propyl-7,8-dihydro-1H-purin-6-one (CID 136410919) is 9-propyl-7,8-dihydro-1H-purin-6-one.
What is the SMILES notation for 9-propyl-7,8-dihydro-1H-purin-6-one?
The canonical SMILES for 9-propyl-7,8-dihydro-1H-purin-6-one is CCCN1CNC2=C1N=CNC2=O.
What is the InChIKey of 9-propyl-7,8-dihydro-1H-purin-6-one?
The InChIKey is GEYUENSLNOJWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O/c1-2-3-12-5-11-6-7(12)9-4-10-8(6)13/h4,11H,2-3,5H2,1H3,(H,9,10,13).
What are the key properties of 9-propyl-7,8-dihydro-1H-purin-6-one?
9-propyl-7,8-dihydro-1H-purin-6-one has a molecular weight of 180.21 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-propyl-7,8-dihydro-1H-purin-6-one is sourced from PubChem (CID 136410919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).