1-methyl-3,4,5,7-tetrahydropurine-2,6-dione

C6H8N4O2 — CID 23558449

IUPAC1-methyl-3,4,5,7-tetrahydropurine-2,6-dione
SMILESCN1C(=O)NC2N=CNC2C1=O
InChIInChI=1S/C6H8N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2-4H,1H3,(H,7,8)(H,9,12)
InChIKeyIJAIBUNBCXCQQQ-UHFFFAOYSA-N
MW168.16 g/mol
LogP-1.51
Rot. Bonds

About 1-methyl-3,4,5,7-tetrahydropurine-2,6-dione

1-methyl-3,4,5,7-tetrahydropurine-2,6-dione (PubChem CID 23558449) has the molecular formula C6H8N4O2 and a molecular weight of 168.16 g/mol. Its IUPAC name is 1-methyl-3,4,5,7-tetrahydropurine-2,6-dione.

Molecular Properties

Compound Name1-methyl-3,4,5,7-tetrahydropurine-2,6-dione
PubChem CID23558449
Molecular FormulaC6H8N4O2
Molecular Weight168.16 g/mol
Exact Mass168.06
IUPAC Name1-methyl-3,4,5,7-tetrahydropurine-2,6-dione
SMILESCN1C(=O)NC2N=CNC2C1=O
InChIInChI=1S/C6H8N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2-4H,1H3,(H,7,8)(H,9,12)
InChIKeyIJAIBUNBCXCQQQ-UHFFFAOYSA-N
XLogP-1.51
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.16
LogP ≤ 5-1.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,4,5,7-tetrahydropurine-2,6-dione?
The IUPAC name of 1-methyl-3,4,5,7-tetrahydropurine-2,6-dione (CID 23558449) is 1-methyl-3,4,5,7-tetrahydropurine-2,6-dione.
What is the SMILES notation for 1-methyl-3,4,5,7-tetrahydropurine-2,6-dione?
The canonical SMILES for 1-methyl-3,4,5,7-tetrahydropurine-2,6-dione is CN1C(=O)NC2N=CNC2C1=O.
What is the InChIKey of 1-methyl-3,4,5,7-tetrahydropurine-2,6-dione?
The InChIKey is IJAIBUNBCXCQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2-4H,1H3,(H,7,8)(H,9,12).
What are the key properties of 1-methyl-3,4,5,7-tetrahydropurine-2,6-dione?
1-methyl-3,4,5,7-tetrahydropurine-2,6-dione has a molecular weight of 168.16 g/mol, XLogP of -1.51, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,4,5,7-tetrahydropurine-2,6-dione is sourced from PubChem (CID 23558449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).