1,3,7-trimethylpurine-2,6-dione

C8H10N4O2 — CID 131953138

IUPAC1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc[15n]2C)[15n](C)[13c]1=O
InChIInChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3/i8+1,10+1,11+1
InChIKeyRYYVLZVUVIJVGH-HLDOMDIUSA-N
MW197.17 g/mol
LogP-1.03
Rot. Bonds

About 1,3,7-trimethylpurine-2,6-dione

1,3,7-trimethylpurine-2,6-dione (PubChem CID 131953138) has the molecular formula C8H10N4O2 and a molecular weight of 197.17 g/mol. Its IUPAC name is 1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethylpurine-2,6-dione
PubChem CID131953138
Molecular FormulaC8H10N4O2
Molecular Weight197.17 g/mol
Exact Mass197.08
IUPAC Name1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc[15n]2C)[15n](C)[13c]1=O
InChIInChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3/i8+1,10+1,11+1
InChIKeyRYYVLZVUVIJVGH-HLDOMDIUSA-N
XLogP-1.03
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.17
LogP ≤ 5-1.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

iron;1,3,7-trimethylpurine-2,6-dione
CID 158445461
methylidenepalladium;1,3,7-trimethylpurine-2,6-dione
CID 175189767
hydroxysilane;1,3,7-trimethylpurine-2,6-dione
CID 159880606
methoxymethane;1,3,7-trimethylpurine-2,6-dione
CID 175086770
ethane-1,2-diol;1,3,7-trimethylpurine-2,6-dione
CID 122445304
acetic acid;propan-2-one;1,3,7-trimethylpurine-2,6-dione
CID 70407407
3-amino-1,7-dimethylpurine-2,6-dione
CID 14612981
7-methyl-1,3-bis(trideuteriomethyl)purine-2,6-dione
CID 13001301
butane-1,3-diol;1,3,7-trimethylpurine-2,6-dione
CID 174188609
2,2,3,3,4,4,5,5-octafluorohexanedioic acid;bis(1,3,7-trimethylpurine-2,6-dione)
CID 139144451
7,9-dihydro-3H-purine-2,6,8-trione;1,3,7-trimethylpurine-2,6-dione
CID 90404483
1,3,7-trimethyl-2-sulfanylidenepurin-6-one
CID 23269076

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 1,3,7-trimethylpurine-2,6-dione (CID 131953138) is 1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc[15n]2C)[15n](C)[13c]1=O.
What is the InChIKey of 1,3,7-trimethylpurine-2,6-dione?
The InChIKey is RYYVLZVUVIJVGH-HLDOMDIUSA-N. The full InChI is InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3/i8+1,10+1,11+1.
What are the key properties of 1,3,7-trimethylpurine-2,6-dione?
1,3,7-trimethylpurine-2,6-dione has a molecular weight of 197.17 g/mol, XLogP of -1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 131953138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).