1,4a,5,8a-tetrahydropteridine-2,4,6-trione

C6H6N4O3 — CID 156899737

IUPAC1,4a,5,8a-tetrahydropteridine-2,4,6-trione
SMILESO=C1C=NC2NC(=O)NC(=O)C2N1
InChIInChI=1S/C6H6N4O3/c11-2-1-7-4-3(8-2)5(12)10-6(13)9-4/h1,3-4H,(H,8,11)(H2,9,10,12,13)
InChIKeyDPOJHEMHHDNBMA-UHFFFAOYSA-N
MW182.14 g/mol
LogP-2.28
Rot. Bonds

About 1,4a,5,8a-tetrahydropteridine-2,4,6-trione

1,4a,5,8a-tetrahydropteridine-2,4,6-trione (PubChem CID 156899737) has the molecular formula C6H6N4O3 and a molecular weight of 182.14 g/mol. Its IUPAC name is 1,4a,5,8a-tetrahydropteridine-2,4,6-trione.

Molecular Properties

Compound Name1,4a,5,8a-tetrahydropteridine-2,4,6-trione
PubChem CID156899737
Molecular FormulaC6H6N4O3
Molecular Weight182.14 g/mol
Exact Mass182.04
IUPAC Name1,4a,5,8a-tetrahydropteridine-2,4,6-trione
SMILESO=C1C=NC2NC(=O)NC(=O)C2N1
InChIInChI=1S/C6H6N4O3/c11-2-1-7-4-3(8-2)5(12)10-6(13)9-4/h1,3-4H,(H,8,11)(H2,9,10,12,13)
InChIKeyDPOJHEMHHDNBMA-UHFFFAOYSA-N
XLogP-2.28
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 5-2.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4a,5,8a-tetrahydropteridine-2,4,6-trione?
The IUPAC name of 1,4a,5,8a-tetrahydropteridine-2,4,6-trione (CID 156899737) is 1,4a,5,8a-tetrahydropteridine-2,4,6-trione.
What is the SMILES notation for 1,4a,5,8a-tetrahydropteridine-2,4,6-trione?
The canonical SMILES for 1,4a,5,8a-tetrahydropteridine-2,4,6-trione is O=C1C=NC2NC(=O)NC(=O)C2N1.
What is the InChIKey of 1,4a,5,8a-tetrahydropteridine-2,4,6-trione?
The InChIKey is DPOJHEMHHDNBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O3/c11-2-1-7-4-3(8-2)5(12)10-6(13)9-4/h1,3-4H,(H,8,11)(H2,9,10,12,13).
What are the key properties of 1,4a,5,8a-tetrahydropteridine-2,4,6-trione?
1,4a,5,8a-tetrahydropteridine-2,4,6-trione has a molecular weight of 182.14 g/mol, XLogP of -2.28, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4a,5,8a-tetrahydropteridine-2,4,6-trione is sourced from PubChem (CID 156899737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).