1-propan-2-ylpurine-2,6-dione

C8H8N4O2 — CID 18755244

IUPAC1-propan-2-ylpurine-2,6-dione
SMILESCC(C)N1C(=O)N=C2N=CN=C2C1=O
InChIInChI=1S/C8H8N4O2/c1-4(2)12-7(13)5-6(10-3-9-5)11-8(12)14/h3-4H,1-2H3
InChIKeyMTZMHMMADVGXHN-UHFFFAOYSA-N
MW192.18 g/mol
LogP0.24
Rot. Bonds1

About 1-propan-2-ylpurine-2,6-dione

1-propan-2-ylpurine-2,6-dione (PubChem CID 18755244) has the molecular formula C8H8N4O2 and a molecular weight of 192.18 g/mol. Its IUPAC name is 1-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name1-propan-2-ylpurine-2,6-dione
PubChem CID18755244
Molecular FormulaC8H8N4O2
Molecular Weight192.18 g/mol
Exact Mass192.06
IUPAC Name1-propan-2-ylpurine-2,6-dione
SMILESCC(C)N1C(=O)N=C2N=CN=C2C1=O
InChIInChI=1S/C8H8N4O2/c1-4(2)12-7(13)5-6(10-3-9-5)11-8(12)14/h3-4H,1-2H3
InChIKeyMTZMHMMADVGXHN-UHFFFAOYSA-N
XLogP0.24
TPSA74.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-Methylpropyl)-2-sulfanylidenepurin-6-one
CID 71462358
1-methyl-3-(2-methylpropyl)-8H-purine-2,6-dione
CID 23586066
Xanthine, 1,3,8,8-tetramethyl-
CID 120343
Dimethyl-1h-purine-2,6-dione
CID 18755286
Trimethylhypoxanthin
CID 129646145
Dimethylpropylxanthine
CID 129735825
1-Methylpurine-2,6-dione
CID 9942236
1,8-Dipropylpurine-2,6-dione
CID 18936627
1-(2-Oxopropyl)purine-2,6-dione
CID 21663893
1-Nonylpurine-2,6-dione
CID 68921284
9-Butylpurine-2,6,8-trione
CID 70402910
1-Propylpurine-2,6-dione
CID 70421029

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylpurine-2,6-dione?
The IUPAC name of 1-propan-2-ylpurine-2,6-dione (CID 18755244) is 1-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 1-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 1-propan-2-ylpurine-2,6-dione is CC(C)N1C(=O)N=C2N=CN=C2C1=O.
What is the InChIKey of 1-propan-2-ylpurine-2,6-dione?
The InChIKey is MTZMHMMADVGXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O2/c1-4(2)12-7(13)5-6(10-3-9-5)11-8(12)14/h3-4H,1-2H3.
What are the key properties of 1-propan-2-ylpurine-2,6-dione?
1-propan-2-ylpurine-2,6-dione has a molecular weight of 192.18 g/mol, XLogP of 0.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 18755244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).