1,3-dimethyl-7H-purin-7-ium-2,6-dione

C7H9N4O2+ — CID 142299931

IUPAC1,3-dimethyl-7H-purin-7-ium-2,6-dione
SMILESCn1c2c(c(=O)n(C)c1=O)[NH2+]C=N2
InChIInChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)/p+1
InChIKeyZFXYFBGIUFBOJW-UHFFFAOYSA-O
MW181.17 g/mol
LogP-2.05
Rot. Bonds

About 1,3-dimethyl-7H-purin-7-ium-2,6-dione

1,3-dimethyl-7H-purin-7-ium-2,6-dione (PubChem CID 142299931) has the molecular formula C7H9N4O2+ and a molecular weight of 181.17 g/mol. Its IUPAC name is 1,3-dimethyl-7H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7H-purin-7-ium-2,6-dione
PubChem CID142299931
Molecular FormulaC7H9N4O2+
Molecular Weight181.17 g/mol
Exact Mass181.07
IUPAC Name1,3-dimethyl-7H-purin-7-ium-2,6-dione
SMILESCn1c2c(c(=O)n(C)c1=O)[NH2+]C=N2
InChIInChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)/p+1
InChIKeyZFXYFBGIUFBOJW-UHFFFAOYSA-O
XLogP-2.05
TPSA72.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 5-2.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 135414099
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CID 15872156
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CID 46926249
CID 46926249
CID 135464078
CID 135464078
CID 21966
CID 21966
CID 22181
CID 22181
CID 28309
CID 28309
CID 135499688
CID 135499688
CID 135398708
CID 135398708
CID 135899066
CID 135899066
CID 333439
CID 333439
CID 15038685
CID 15038685

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7H-purin-7-ium-2,6-dione?
The IUPAC name of 1,3-dimethyl-7H-purin-7-ium-2,6-dione (CID 142299931) is 1,3-dimethyl-7H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7H-purin-7-ium-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7H-purin-7-ium-2,6-dione is Cn1c2c(c(=O)n(C)c1=O)[NH2+]C=N2.
What is the InChIKey of 1,3-dimethyl-7H-purin-7-ium-2,6-dione?
The InChIKey is ZFXYFBGIUFBOJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)/p+1.
What are the key properties of 1,3-dimethyl-7H-purin-7-ium-2,6-dione?
1,3-dimethyl-7H-purin-7-ium-2,6-dione has a molecular weight of 181.17 g/mol, XLogP of -2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7H-purin-7-ium-2,6-dione is sourced from PubChem (CID 142299931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).