4a,5,6,8a-tetrahydro-1H-pteridine-2,4-dione

C6H8N4O2 — CID 67557157

IUPAC4a,5,6,8a-tetrahydro-1H-pteridine-2,4-dione
SMILESO=C1NC(=O)C2NCC=NC2N1
InChIInChI=1S/C6H8N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h2-4,7H,1H2,(H2,9,10,11,12)
InChIKeyLAAXGKDXTKDJPB-UHFFFAOYSA-N
MW168.16 g/mol
LogP-1.81
Rot. Bonds

About 4a,5,6,8a-tetrahydro-1H-pteridine-2,4-dione

4a,5,6,8a-tetrahydro-1H-pteridine-2,4-dione (PubChem CID 67557157) has the molecular formula C6H8N4O2 and a molecular weight of 168.16 g/mol. Its IUPAC name is 4a,5,6,8a-tetrahydro-1H-pteridine-2,4-dione.

Molecular Properties

Compound Name4a,5,6,8a-tetrahydro-1H-pteridine-2,4-dione
PubChem CID67557157
Molecular FormulaC6H8N4O2
Molecular Weight168.16 g/mol
Exact Mass168.06
IUPAC Name4a,5,6,8a-tetrahydro-1H-pteridine-2,4-dione
SMILESO=C1NC(=O)C2NCC=NC2N1
InChIInChI=1S/C6H8N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h2-4,7H,1H2,(H2,9,10,11,12)
InChIKeyLAAXGKDXTKDJPB-UHFFFAOYSA-N
XLogP-1.81
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.16
LogP ≤ 5-1.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4a,5,6,8a-tetrahydro-1H-pteridine-2,4-dione?
The IUPAC name of 4a,5,6,8a-tetrahydro-1H-pteridine-2,4-dione (CID 67557157) is 4a,5,6,8a-tetrahydro-1H-pteridine-2,4-dione.
What is the SMILES notation for 4a,5,6,8a-tetrahydro-1H-pteridine-2,4-dione?
The canonical SMILES for 4a,5,6,8a-tetrahydro-1H-pteridine-2,4-dione is O=C1NC(=O)C2NCC=NC2N1.
What is the InChIKey of 4a,5,6,8a-tetrahydro-1H-pteridine-2,4-dione?
The InChIKey is LAAXGKDXTKDJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h2-4,7H,1H2,(H2,9,10,11,12).
What are the key properties of 4a,5,6,8a-tetrahydro-1H-pteridine-2,4-dione?
4a,5,6,8a-tetrahydro-1H-pteridine-2,4-dione has a molecular weight of 168.16 g/mol, XLogP of -1.81, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5,6,8a-tetrahydro-1H-pteridine-2,4-dione is sourced from PubChem (CID 67557157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).