9-methyl-3H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione

C14H16N8O4 — CID 66887227

IUPAC9-methyl-3H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1cnc2c(=O)[nH]c(=O)[nH]c21
InChIInChI=1S/C8H10N4O2.C6H6N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-10-2-7-3-4(10)8-6(12)9-5(3)11/h4H,1-3H3;2H,1H3,(H2,8,9,11,12)
InChIKeyBGNUZRIBZFVZFG-UHFFFAOYSA-N
MW360.33 g/mol
LogP-2.08
Rot. Bonds

About 9-methyl-3H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione

9-methyl-3H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione (PubChem CID 66887227) has the molecular formula C14H16N8O4 and a molecular weight of 360.33 g/mol. Its IUPAC name is 9-methyl-3H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name9-methyl-3H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
PubChem CID66887227
Molecular FormulaC14H16N8O4
Molecular Weight360.33 g/mol
Exact Mass360.13
IUPAC Name9-methyl-3H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1cnc2c(=O)[nH]c(=O)[nH]c21
InChIInChI=1S/C8H10N4O2.C6H6N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-10-2-7-3-4(10)8-6(12)9-5(3)11/h4H,1-3H3;2H,1H3,(H2,8,9,11,12)
InChIKeyBGNUZRIBZFVZFG-UHFFFAOYSA-N
XLogP-2.08
TPSA145.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 5-2.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

7,9-dihydro-3H-purine-2,6,8-trione;1,3,7-trimethylpurine-2,6-dione
CID 90404483
1,3,7-trimethylpurine-2,6-dione
CID 131953138
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
7-methyl-1,3-bis(trideuteriomethyl)purine-2,6-dione
CID 13001301
3-amino-1,7-dimethylpurine-2,6-dione
CID 14612981
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

Frequently Asked Questions

What is the IUPAC name of 9-methyl-3H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 9-methyl-3H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione (CID 66887227) is 9-methyl-3H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 9-methyl-3H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 9-methyl-3H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1cnc2c(=O)[nH]c(=O)[nH]c21.
What is the InChIKey of 9-methyl-3H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione?
The InChIKey is BGNUZRIBZFVZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2.C6H6N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-10-2-7-3-4(10)8-6(12)9-5(3)11/h4H,1-3H3;2H,1H3,(H2,8,9,11,12).
What are the key properties of 9-methyl-3H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione?
9-methyl-3H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione has a molecular weight of 360.33 g/mol, XLogP of -2.08, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 66887227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).