1,3,7-trimethyl-5H-purine-2,6,8-trione

C8H10N4O3 — CID 75634729

IUPAC1,3,7-trimethyl-5H-purine-2,6,8-trione
SMILESCN1C(=O)C2C(=NC(=O)N2C)N(C)C1=O
InChIInChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h4H,1-3H3
InChIKeyBMPZJVFJRYVRJD-UHFFFAOYSA-N
MW210.19 g/mol
LogP-0.66
Rot. Bonds

About 1,3,7-trimethyl-5H-purine-2,6,8-trione

1,3,7-trimethyl-5H-purine-2,6,8-trione (PubChem CID 75634729) has the molecular formula C8H10N4O3 and a molecular weight of 210.19 g/mol. Its IUPAC name is 1,3,7-trimethyl-5H-purine-2,6,8-trione.

Molecular Properties

Compound Name1,3,7-trimethyl-5H-purine-2,6,8-trione
PubChem CID75634729
Molecular FormulaC8H10N4O3
Molecular Weight210.19 g/mol
Exact Mass210.08
IUPAC Name1,3,7-trimethyl-5H-purine-2,6,8-trione
SMILESCN1C(=O)C2C(=NC(=O)N2C)N(C)C1=O
InChIInChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h4H,1-3H3
InChIKeyBMPZJVFJRYVRJD-UHFFFAOYSA-N
XLogP-0.66
TPSA73.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3,7-Trimethylxanthine, TMS
CID 427849
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269336
(2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
CID 139269379
(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide
CID 139269453
2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269498
2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269499
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269525
Xanthine, 1,3,8,8-tetramethyl-
CID 120343
5,7-dihydro-1H-purine-2,6,8(9H)-trione
CID 24771781
3-methyl-7-propan-2-yl-8-sulfanylidene-5H-purine-2,6-dione
CID 24869251
1,7-dimethyl-5H-purine-2,6-dione
CID 24870807
1,3,5,7-tetramethyl-4H-purine-2,6-dione
CID 151924081

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-5H-purine-2,6,8-trione?
The IUPAC name of 1,3,7-trimethyl-5H-purine-2,6,8-trione (CID 75634729) is 1,3,7-trimethyl-5H-purine-2,6,8-trione.
What is the SMILES notation for 1,3,7-trimethyl-5H-purine-2,6,8-trione?
The canonical SMILES for 1,3,7-trimethyl-5H-purine-2,6,8-trione is CN1C(=O)C2C(=NC(=O)N2C)N(C)C1=O.
What is the InChIKey of 1,3,7-trimethyl-5H-purine-2,6,8-trione?
The InChIKey is BMPZJVFJRYVRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h4H,1-3H3.
What are the key properties of 1,3,7-trimethyl-5H-purine-2,6,8-trione?
1,3,7-trimethyl-5H-purine-2,6,8-trione has a molecular weight of 210.19 g/mol, XLogP of -0.66, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-5H-purine-2,6,8-trione is sourced from PubChem (CID 75634729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).