1,7-dimethyl-3H-purine-2,6-dione

C14H16N8O4 — CID 158451320

IUPAC1,7-dimethyl-3H-purine-2,6-dione
SMILESCn1c(=O)[nH]c2ncn(C)c2c1=O.Cn1c(=O)[nH]c2ncn(C)c2c1=O
InChIInChI=1S/2C7H8N4O2/c2*1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h2*3H,1-2H3,(H,9,13)
InChIKeyHEAFXMWCYOPIDP-UHFFFAOYSA-N
MW360.33 g/mol
LogP-2.08
Rot. Bonds

About 1,7-dimethyl-3H-purine-2,6-dione

1,7-dimethyl-3H-purine-2,6-dione (PubChem CID 158451320) has the molecular formula C14H16N8O4 and a molecular weight of 360.33 g/mol. Its IUPAC name is 1,7-dimethyl-3H-purine-2,6-dione.

Molecular Properties

Compound Name1,7-dimethyl-3H-purine-2,6-dione
PubChem CID158451320
Molecular FormulaC14H16N8O4
Molecular Weight360.33 g/mol
Exact Mass360.13
IUPAC Name1,7-dimethyl-3H-purine-2,6-dione
SMILESCn1c(=O)[nH]c2ncn(C)c2c1=O.Cn1c(=O)[nH]c2ncn(C)c2c1=O
InChIInChI=1S/2C7H8N4O2/c2*1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h2*3H,1-2H3,(H,9,13)
InChIKeyHEAFXMWCYOPIDP-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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Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-3H-purine-2,6-dione?
The IUPAC name of 1,7-dimethyl-3H-purine-2,6-dione (CID 158451320) is 1,7-dimethyl-3H-purine-2,6-dione.
What is the SMILES notation for 1,7-dimethyl-3H-purine-2,6-dione?
The canonical SMILES for 1,7-dimethyl-3H-purine-2,6-dione is Cn1c(=O)[nH]c2ncn(C)c2c1=O.Cn1c(=O)[nH]c2ncn(C)c2c1=O.
What is the InChIKey of 1,7-dimethyl-3H-purine-2,6-dione?
The InChIKey is HEAFXMWCYOPIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H8N4O2/c2*1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h2*3H,1-2H3,(H,9,13).
What are the key properties of 1,7-dimethyl-3H-purine-2,6-dione?
1,7-dimethyl-3H-purine-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 1,7-dimethyl-3H-purine-2,6-dione is sourced from PubChem (CID 158451320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).