1,4a,5,6,8,8a-hexahydropteridine-2,4,7-trione

C6H8N4O3 — CID 78169896

IUPAC1,4a,5,6,8,8a-hexahydropteridine-2,4,7-trione
SMILESO=C1CNC2C(=O)NC(=O)NC2N1
InChIInChI=1S/C6H8N4O3/c11-2-1-7-3-4(8-2)9-6(13)10-5(3)12/h3-4,7H,1H2,(H,8,11)(H2,9,10,12,13)
InChIKeyXZWRYCPOKJGAEJ-UHFFFAOYSA-N
MW184.15 g/mol
LogP-2.76
Rot. Bonds

About 1,4a,5,6,8,8a-hexahydropteridine-2,4,7-trione

1,4a,5,6,8,8a-hexahydropteridine-2,4,7-trione (PubChem CID 78169896) has the molecular formula C6H8N4O3 and a molecular weight of 184.15 g/mol. Its IUPAC name is 1,4a,5,6,8,8a-hexahydropteridine-2,4,7-trione.

Molecular Properties

Compound Name1,4a,5,6,8,8a-hexahydropteridine-2,4,7-trione
PubChem CID78169896
Molecular FormulaC6H8N4O3
Molecular Weight184.15 g/mol
Exact Mass184.06
IUPAC Name1,4a,5,6,8,8a-hexahydropteridine-2,4,7-trione
SMILESO=C1CNC2C(=O)NC(=O)NC2N1
InChIInChI=1S/C6H8N4O3/c11-2-1-7-3-4(8-2)9-6(13)10-5(3)12/h3-4,7H,1H2,(H,8,11)(H2,9,10,12,13)
InChIKeyXZWRYCPOKJGAEJ-UHFFFAOYSA-N
XLogP-2.76
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 5-2.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4a,5,6,8,8a-hexahydropteridine-2,4,7-trione?
The IUPAC name of 1,4a,5,6,8,8a-hexahydropteridine-2,4,7-trione (CID 78169896) is 1,4a,5,6,8,8a-hexahydropteridine-2,4,7-trione.
What is the SMILES notation for 1,4a,5,6,8,8a-hexahydropteridine-2,4,7-trione?
The canonical SMILES for 1,4a,5,6,8,8a-hexahydropteridine-2,4,7-trione is O=C1CNC2C(=O)NC(=O)NC2N1.
What is the InChIKey of 1,4a,5,6,8,8a-hexahydropteridine-2,4,7-trione?
The InChIKey is XZWRYCPOKJGAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O3/c11-2-1-7-3-4(8-2)9-6(13)10-5(3)12/h3-4,7H,1H2,(H,8,11)(H2,9,10,12,13).
What are the key properties of 1,4a,5,6,8,8a-hexahydropteridine-2,4,7-trione?
1,4a,5,6,8,8a-hexahydropteridine-2,4,7-trione has a molecular weight of 184.15 g/mol, XLogP of -2.76, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4a,5,6,8,8a-hexahydropteridine-2,4,7-trione is sourced from PubChem (CID 78169896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).